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organic compounds
Dimethyl(4-methylphenyl)ammonium naphthalene-1,5-disulfonate dihydrate
aOrdered Matter Science Research Center, Southeast University, Nanjing 211189, People's Republic of China
*Correspondence e-mail: seuwei@126.com
The 9H14N+·C10H6O6S22−·2H2O, consists of one dimethyl(4-methylphenyl)ammonium cation, one half of a naphthalene-1,5-disulfonate anion lying on a crystallographic centre of inversion, and one water molecule. In the crystal, O—H⋯O(S) and N—H⋯OH2 hydrogen bonds link the cations and anions forming ring motifs.
of the organic–inorganic hybrid salt, 2CRelated literature
The title compound was obtained during attempts to obtain dielectric-ferroelectric materials. For general background to ferroelectric metal-organic frameworks, see: Wu et al. (2011); Fu et al. (2009
); Ye et al. (2006
); Zhang et al. (2008
); Zhang et al. (2010
).
Experimental
Crystal data
|
Refinement
|
|
Data collection: CrystalClear (Rigaku, 2005); cell CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008
); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008
); molecular graphics: SHELXTL (Sheldrick, 2008
); software used to prepare material for publication: SHELXTL.
Supporting information
https://doi.org/10.1107/S1600536811037068/jh2329sup1.cif
contains datablocks I, global. DOI:Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536811037068/jh2329Isup2.hkl
Supporting information file. DOI: https://doi.org/10.1107/S1600536811037068/jh2329Isup3.cml
The title compound was obtained by the addition of naphthalene-1,5-disulfonate acid (3.62 g, 0.01 mol) to a solution of dimethyl(4-methylphenyl)amine (2.72 g, 0.02 mol) in water, in the stoichiometric ratio 1: 2. Good quality single crystals were obtained by slow evaporation after two days(the
is 35%).All H atoms were placed in geometrically idealized positions and constrained to ride on their parent atoms with C—H = 0.96 Å, O—H = 0.84 to 0.85 Å, N—H = 0.89 Å and with Uiso(H) = 1.2 Uiso(C, O) or 1.5 Uiso(C) for methyl H atoms.
Dielectric-ferroelectric constitute an interesting class of materials, comprising organic ligands, metal-organic coordination compounds and organic-inorganic hybrids(Fu et al., 2009; Zhang et al., 2010; Zhang et al., 2008; Ye et al., 2006). Unfortunately,the
of the title compound as a function of temperature indicates that the permittivity is basically temperature-independent, below the melting point (385k-387k) of the compound, we have found that cyclohexylammonium 4-methoxy-benzoate has no dielectric disuniform from 80 K to 405 K. Herein we descibe the of this compound.Regarding its crystal structure,the
of the title compound consists of a dimethyl(4-methylphenyl)ammonium cation, a half of naphthalene-1,5-disulfonate anion and a water molecule(Fig. 1). The free water molecules connected cations and anions by intermolecular hydrogen bonds involving O—H···S, O—H···O and N—H···O which makes great contribution to the stability of the crystal structure,and these hydrogen bonds link the cations, water molecules and anions into a chains along the c axis(Fig. 2 and Tab. 1).The title compound was obtained during attempts to obtain dielectric-ferroelectric materials. For general background to ferroelectric metal-organic frameworks, see: Wu et al. (2011); Fu et al. (2009); Ye et al. (2006); Zhang et al. (2008); Zhang et al. (2010).
Data collection: CrystalClear (Rigaku, 2005); cell
CrystalClear (Rigaku, 2005); data reduction: CrystalClear (Rigaku, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).2C9H14N+·C10H6O6S22−·2H2O | Z = 1 |
Mr = 594.74 | F(000) = 314 |
Triclinic, P1 | Dx = 1.315 Mg m−3 |
a = 9.2660 (19) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 9.882 (2) Å | θ = 3.0–27.5° |
c = 10.260 (2) Å | µ = 0.23 mm−1 |
α = 109.59 (3)° | T = 293 K |
β = 115.79 (3)° | Block, colorless |
γ = 98.39 (3)° | 0.20 × 0.20 × 0.20 mm |
V = 748.3 (3) Å3 |
Rigaku SCXmini diffractometer | 3421 independent reflections |
Radiation source: fine-focus sealed tube | 2951 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
CCD_Profile_fitting scans | θmax = 27.5°, θmin = 3.3° |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | h = −12→12 |
Tmin = 0.955, Tmax = 0.955 | k = −12→12 |
7762 measured reflections | l = −13→13 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.040 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.115 | w = 1/[σ2(Fo2) + (0.0587P)2 + 0.1813P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.015 |
3421 reflections | Δρmax = 0.28 e Å−3 |
197 parameters | Δρmin = −0.34 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.030 (5) |
2C9H14N+·C10H6O6S22−·2H2O | γ = 98.39 (3)° |
Mr = 594.74 | V = 748.3 (3) Å3 |
Triclinic, P1 | Z = 1 |
a = 9.2660 (19) Å | Mo Kα radiation |
b = 9.882 (2) Å | µ = 0.23 mm−1 |
c = 10.260 (2) Å | T = 293 K |
α = 109.59 (3)° | 0.20 × 0.20 × 0.20 mm |
β = 115.79 (3)° |
Rigaku SCXmini diffractometer | 3421 independent reflections |
Absorption correction: multi-scan (CrystalClear; Rigaku, 2005) | 2951 reflections with I > 2σ(I) |
Tmin = 0.955, Tmax = 0.955 | Rint = 0.026 |
7762 measured reflections |
R[F2 > 2σ(F2)] = 0.040 | 0 restraints |
wR(F2) = 0.115 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | Δρmax = 0.28 e Å−3 |
3421 reflections | Δρmin = −0.34 e Å−3 |
197 parameters |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.5316 (3) | 0.4244 (2) | 0.3073 (3) | 0.0732 (7) | |
H1A | 0.5825 | 0.4690 | 0.2607 | 0.110* | |
H1B | 0.6194 | 0.4366 | 0.4096 | 0.110* | |
H1C | 0.4552 | 0.4746 | 0.3232 | 0.110* | |
N1 | 0.14101 (18) | −0.21478 (16) | −0.12073 (17) | 0.0374 (3) | |
O1 | 0.29693 (16) | −0.24956 (14) | 0.32982 (15) | 0.0444 (3) | |
S1 | 0.13241 (5) | −0.27559 (4) | 0.31891 (4) | 0.03323 (14) | |
C2 | 0.4338 (2) | 0.2567 (2) | 0.1950 (2) | 0.0487 (4) | |
O2 | 0.10384 (18) | −0.37468 (13) | 0.38791 (16) | 0.0482 (3) | |
C3 | 0.3514 (3) | 0.2034 (2) | 0.0300 (3) | 0.0649 (6) | |
H3 | 0.3587 | 0.2722 | −0.0123 | 0.078* | |
O3 | −0.00765 (16) | −0.32258 (14) | 0.15568 (14) | 0.0466 (3) | |
C4 | 0.2579 (3) | 0.0502 (2) | −0.0752 (2) | 0.0590 (6) | |
H4 | 0.2035 | 0.0167 | −0.1865 | 0.071* | |
O4 | 0.26401 (18) | 0.60704 (17) | 0.02223 (18) | 0.0468 (3) | |
C5 | 0.2464 (2) | −0.05151 (19) | −0.0131 (2) | 0.0369 (4) | |
C6 | 0.3283 (2) | −0.0021 (2) | 0.1516 (2) | 0.0442 (4) | |
H6 | 0.3209 | −0.0714 | 0.1933 | 0.053* | |
C7 | 0.4220 (3) | 0.1516 (2) | 0.2548 (2) | 0.0495 (5) | |
H7 | 0.4779 | 0.1848 | 0.3661 | 0.059* | |
C9 | 0.1372 (3) | −0.2773 (2) | −0.2766 (2) | 0.0580 (5) | |
H9A | 0.0704 | −0.2369 | −0.3454 | 0.087* | |
H9B | 0.0872 | −0.3868 | −0.3291 | 0.087* | |
H9C | 0.2515 | −0.2485 | −0.2556 | 0.087* | |
C10 | −0.0362 (3) | −0.2446 (2) | −0.1518 (3) | 0.0573 (5) | |
H10A | −0.0325 | −0.2135 | −0.0508 | 0.086* | |
H10B | −0.1006 | −0.3519 | −0.2186 | 0.086* | |
H10C | −0.0897 | −0.1877 | −0.2060 | 0.086* | |
C11 | 0.2843 (2) | 0.02932 (18) | 0.5176 (2) | 0.0371 (4) | |
H11 | 0.3775 | 0.0157 | 0.5088 | 0.045* | |
C15 | −0.00608 (18) | −0.07490 (15) | 0.45203 (17) | 0.0275 (3) | |
C16 | 0.13837 (19) | −0.09301 (16) | 0.43905 (17) | 0.0294 (3) | |
C17 | −0.1605 (2) | −0.19878 (17) | 0.37400 (19) | 0.0350 (3) | |
H17 | −0.1695 | −0.2968 | 0.3124 | 0.042* | |
C18 | −0.2949 (2) | −0.17579 (18) | 0.3883 (2) | 0.0412 (4) | |
H18 | −0.3954 | −0.2581 | 0.3351 | 0.049* | |
H10 | 0.186 (3) | −0.267 (2) | −0.068 (2) | 0.043 (5)* | |
H4A | 0.268 (3) | 0.640 (3) | 0.111 (4) | 0.073 (8)* | |
H4B | 0.187 (3) | 0.519 (3) | −0.036 (3) | 0.075 (8)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0718 (15) | 0.0389 (11) | 0.0853 (17) | 0.0116 (10) | 0.0304 (13) | 0.0197 (11) |
N1 | 0.0403 (8) | 0.0372 (7) | 0.0359 (7) | 0.0127 (6) | 0.0197 (6) | 0.0179 (6) |
O1 | 0.0425 (7) | 0.0480 (7) | 0.0438 (7) | 0.0180 (5) | 0.0269 (6) | 0.0144 (6) |
S1 | 0.0390 (2) | 0.0300 (2) | 0.0306 (2) | 0.01212 (16) | 0.01956 (17) | 0.01138 (16) |
C2 | 0.0452 (10) | 0.0376 (9) | 0.0546 (11) | 0.0129 (8) | 0.0207 (9) | 0.0190 (8) |
O2 | 0.0708 (9) | 0.0355 (6) | 0.0547 (8) | 0.0226 (6) | 0.0408 (7) | 0.0247 (6) |
C3 | 0.0811 (16) | 0.0455 (11) | 0.0614 (13) | 0.0120 (10) | 0.0263 (12) | 0.0354 (10) |
O3 | 0.0474 (7) | 0.0445 (7) | 0.0310 (6) | 0.0119 (5) | 0.0147 (5) | 0.0084 (5) |
C4 | 0.0767 (14) | 0.0477 (11) | 0.0410 (10) | 0.0108 (10) | 0.0198 (10) | 0.0266 (9) |
O4 | 0.0493 (8) | 0.0446 (8) | 0.0410 (7) | 0.0129 (6) | 0.0218 (6) | 0.0170 (6) |
C5 | 0.0387 (8) | 0.0366 (8) | 0.0355 (8) | 0.0126 (7) | 0.0177 (7) | 0.0186 (7) |
C6 | 0.0547 (11) | 0.0397 (9) | 0.0390 (9) | 0.0147 (8) | 0.0212 (8) | 0.0231 (8) |
C7 | 0.0532 (11) | 0.0429 (10) | 0.0383 (9) | 0.0118 (8) | 0.0155 (8) | 0.0163 (8) |
C9 | 0.0728 (14) | 0.0515 (11) | 0.0478 (11) | 0.0116 (10) | 0.0390 (11) | 0.0138 (9) |
C10 | 0.0454 (11) | 0.0502 (11) | 0.0707 (14) | 0.0124 (9) | 0.0332 (10) | 0.0187 (10) |
C11 | 0.0299 (8) | 0.0354 (8) | 0.0457 (9) | 0.0086 (6) | 0.0218 (7) | 0.0159 (7) |
C15 | 0.0293 (7) | 0.0249 (7) | 0.0263 (7) | 0.0061 (5) | 0.0135 (6) | 0.0120 (6) |
C16 | 0.0325 (7) | 0.0273 (7) | 0.0286 (7) | 0.0095 (6) | 0.0161 (6) | 0.0127 (6) |
C17 | 0.0341 (8) | 0.0242 (7) | 0.0382 (8) | 0.0047 (6) | 0.0168 (7) | 0.0099 (6) |
C18 | 0.0314 (8) | 0.0292 (8) | 0.0512 (10) | 0.0013 (6) | 0.0193 (7) | 0.0121 (7) |
C1—C2 | 1.506 (3) | C5—C6 | 1.376 (2) |
C1—H1A | 0.9600 | C6—C7 | 1.385 (3) |
C1—H1B | 0.9600 | C6—H6 | 0.9300 |
C1—H1C | 0.9600 | C7—H7 | 0.9300 |
N1—C5 | 1.478 (2) | C9—H9A | 0.9600 |
N1—C9 | 1.490 (2) | C9—H9B | 0.9600 |
N1—C10 | 1.492 (2) | C9—H9C | 0.9600 |
N1—H10 | 0.89 (2) | C10—H10A | 0.9600 |
O1—S1 | 1.4562 (13) | C10—H10B | 0.9600 |
S1—O2 | 1.4430 (13) | C10—H10C | 0.9600 |
S1—O3 | 1.4548 (15) | C11—C16 | 1.364 (2) |
S1—C16 | 1.7883 (16) | C11—C18i | 1.406 (2) |
C2—C3 | 1.374 (3) | C11—H11 | 0.9300 |
C2—C7 | 1.386 (3) | C15—C17 | 1.422 (2) |
C3—C4 | 1.384 (3) | C15—C16 | 1.432 (2) |
C3—H3 | 0.9299 | C15—C15i | 1.432 (3) |
C4—C5 | 1.373 (2) | C17—C18 | 1.358 (2) |
C4—H4 | 0.9300 | C17—H17 | 0.9300 |
O4—H4A | 0.84 (3) | C18—C11i | 1.406 (2) |
O4—H4B | 0.85 (3) | C18—H18 | 0.9300 |
C2—C1—H1A | 109.5 | C5—C6—H6 | 120.3 |
C2—C1—H1B | 109.5 | C7—C6—H6 | 120.3 |
H1A—C1—H1B | 109.5 | C6—C7—C2 | 121.13 (17) |
C2—C1—H1C | 109.5 | C6—C7—H7 | 119.4 |
H1A—C1—H1C | 109.5 | C2—C7—H7 | 119.4 |
H1B—C1—H1C | 109.5 | N1—C9—H9A | 109.5 |
C5—N1—C9 | 114.42 (14) | N1—C9—H9B | 109.5 |
C5—N1—C10 | 111.22 (14) | H9A—C9—H9B | 109.5 |
C9—N1—C10 | 110.28 (16) | N1—C9—H9C | 109.5 |
C5—N1—H10 | 107.1 (13) | H9A—C9—H9C | 109.5 |
C9—N1—H10 | 107.0 (13) | H9B—C9—H9C | 109.5 |
C10—N1—H10 | 106.4 (13) | N1—C10—H10A | 109.5 |
O2—S1—O3 | 113.10 (9) | N1—C10—H10B | 109.5 |
O2—S1—O1 | 113.24 (8) | H10A—C10—H10B | 109.5 |
O3—S1—O1 | 112.12 (8) | N1—C10—H10C | 109.5 |
O2—S1—C16 | 106.42 (7) | H10A—C10—H10C | 109.5 |
O3—S1—C16 | 105.32 (8) | H10B—C10—H10C | 109.5 |
O1—S1—C16 | 105.85 (8) | C16—C11—C18i | 120.47 (15) |
C3—C2—C7 | 117.88 (17) | C16—C11—H11 | 119.8 |
C3—C2—C1 | 121.06 (19) | C18i—C11—H11 | 119.8 |
C7—C2—C1 | 121.1 (2) | C17—C15—C16 | 122.94 (13) |
C2—C3—C4 | 121.90 (18) | C17—C15—C15i | 118.74 (17) |
C2—C3—H3 | 119.0 | C16—C15—C15i | 118.32 (16) |
C4—C3—H3 | 119.1 | C11—C16—C15 | 120.69 (14) |
C5—C4—C3 | 119.14 (18) | C11—C16—S1 | 118.17 (12) |
C5—C4—H4 | 120.4 | C15—C16—S1 | 121.14 (11) |
C3—C4—H4 | 120.4 | C18—C17—C15 | 120.86 (15) |
H4A—O4—H4B | 105 (2) | C18—C17—H17 | 119.6 |
C4—C5—C6 | 120.44 (17) | C15—C17—H17 | 119.6 |
C4—C5—N1 | 121.04 (15) | C17—C18—C11i | 120.91 (15) |
C6—C5—N1 | 118.48 (15) | C17—C18—H18 | 119.5 |
C5—C6—C7 | 119.50 (16) | C11i—C18—H18 | 119.5 |
Symmetry code: (i) −x, −y, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O4—H4B···O3ii | 0.85 (3) | 1.93 (3) | 2.778 (3) | 176 (3) |
O4—H4B···S1ii | 0.85 (3) | 2.96 (3) | 3.753 (3) | 157 (2) |
N1—H10···O4iii | 0.89 (2) | 1.84 (2) | 2.723 (2) | 174.2 (19) |
O4—H4A···O1iv | 0.84 (3) | 2.01 (3) | 2.846 (2) | 171 (2) |
O4—H4A···S1iv | 0.84 (3) | 2.87 (3) | 3.6569 (18) | 156 (2) |
Symmetry codes: (ii) −x, −y, −z; (iii) x, y−1, z; (iv) x, y+1, z. |
Experimental details
Crystal data | |
Chemical formula | 2C9H14N+·C10H6O6S22−·2H2O |
Mr | 594.74 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 293 |
a, b, c (Å) | 9.2660 (19), 9.882 (2), 10.260 (2) |
α, β, γ (°) | 109.59 (3), 115.79 (3), 98.39 (3) |
V (Å3) | 748.3 (3) |
Z | 1 |
Radiation type | Mo Kα |
µ (mm−1) | 0.23 |
Crystal size (mm) | 0.20 × 0.20 × 0.20 |
Data collection | |
Diffractometer | Rigaku SCXmini |
Absorption correction | Multi-scan (CrystalClear; Rigaku, 2005) |
Tmin, Tmax | 0.955, 0.955 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7762, 3421, 2951 |
Rint | 0.026 |
(sin θ/λ)max (Å−1) | 0.649 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.040, 0.115, 1.06 |
No. of reflections | 3421 |
No. of parameters | 197 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.28, −0.34 |
Computer programs: CrystalClear (Rigaku, 2005), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).
D—H···A | D—H | H···A | D···A | D—H···A |
O4—H4B···O3i | 0.85 (3) | 1.93 (3) | 2.778 (3) | 176 (3) |
O4—H4B···S1i | 0.85 (3) | 2.96 (3) | 3.753 (3) | 157 (2) |
N1—H10···O4ii | 0.89 (2) | 1.84 (2) | 2.723 (2) | 174.2 (19) |
O4—H4A···O1iii | 0.84 (3) | 2.01 (3) | 2.846 (2) | 171 (2) |
O4—H4A···S1iii | 0.84 (3) | 2.87 (3) | 3.6569 (18) | 156 (2) |
Symmetry codes: (i) −x, −y, −z; (ii) x, y−1, z; (iii) x, y+1, z. |
Acknowledgements
The author is grateful to the starter fund of Southeast University for the purchase of the diffractometer.
References
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Dielectric-ferroelectric constitute an interesting class of materials, comprising organic ligands, metal-organic coordination compounds and organic-inorganic hybrids(Fu et al., 2009; Zhang et al., 2010; Zhang et al., 2008; Ye et al., 2006). Unfortunately,the dielectric constant of the title compound as a function of temperature indicates that the permittivity is basically temperature-independent, below the melting point (385k-387k) of the compound, we have found that cyclohexylammonium 4-methoxy-benzoate has no dielectric disuniform from 80 K to 405 K. Herein we descibe the crystal structure of this compound.
Regarding its crystal structure,the asymmetric unit of the title compound consists of a dimethyl(4-methylphenyl)ammonium cation, a half of naphthalene-1,5-disulfonate anion and a water molecule(Fig. 1). The free water molecules connected cations and anions by intermolecular hydrogen bonds involving O—H···S, O—H···O and N—H···O which makes great contribution to the stability of the crystal structure,and these hydrogen bonds link the cations, water molecules and anions into a chains along the c axis(Fig. 2 and Tab. 1).