Download citation
Download citation
link to html
The title compound, C3H10N+·Br-, is composed of hydrogen-bonded (CH3)3NH+ and Br- ions. The N, Br and CH of one methyl substituent lie on a mirror plane that relates the two remaining CH3 groups by symmetry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805043102/fl6208sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805043102/fl6208Isup2.hkl
Contains datablock I

CCDC reference: 298443

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](N-C) = 0.006 Å
  • R factor = 0.048
  • wR factor = 0.050
  • Data-to-parameter ratio = 17.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2002); cell refinement: CrysAlis RED (Oxford Diffraction, 2002); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON2002 (Spek, 2003) and ORTEP-3 (Farrugia, 1997, 2005); software used to prepare material for publication: SHELXL97.

Trimethylammonium bromide top
Crystal data top
C3H10N+·BrF(000) = 140
Mr = 140.03Dx = 1.658 Mg m3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
a = 5.349 (3) ÅCell parameters from 407 reflections
b = 8.023 (4) Åθ = 3.1–21.2°
c = 6.790 (3) ŵ = 7.17 mm1
β = 105.70 (4)°T = 100 K
V = 280.5 (2) Å3Needle, colourless
Z = 20.10 × 0.04 × 0.02 mm
Data collection top
Oxford Diffraction Xcalibur
diffractometer with Sapphire CCD detector
606 independent reflections
Radiation source: fine-focus sealed tube449 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.071
Rotation method data acquisition using ω and φ scansθmax = 26.4°, θmin = 4.3°
Absorption correction: analytical
(CrysAlis RED; Oxford Diffraction, 2002)
h = 65
Tmin = 0.534, Tmax = 0.870k = 910
2059 measured reflectionsl = 68
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.050H atoms treated by a mixture of independent and constrained refinement
S = 0.89 w = 1/[σ2(Fo2) + (0.0093P)2]
where P = (Fo2 + 2Fc2)/3
606 reflections(Δ/σ)max < 0.001
35 parametersΔρmax = 1.24 e Å3
0 restraintsΔρmin = 0.68 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.2742 (14)0.25000.3723 (12)0.023 (2)
H1A0.162 (8)0.161 (5)0.339 (6)0.028*
H1C0.389 (11)0.25000.500 (9)0.028*
C20.5910 (8)0.0983 (5)0.2397 (6)0.0184 (13)
H2A0.71700.09530.37470.022*
H2B0.68340.09880.13330.022*
H2C0.47880.00020.22300.022*
Br10.03998 (15)0.75000.19962 (11)0.0199 (2)
N10.4311 (10)0.25000.2219 (7)0.0133 (15)
H1D0.326 (10)0.25000.091 (8)0.016*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.012 (5)0.029 (6)0.027 (5)0.0000.002 (4)0.000
C20.016 (3)0.017 (3)0.018 (3)0.000 (2)0.003 (2)0.004 (2)
Br10.0151 (4)0.0215 (4)0.0195 (4)0.0000.0020 (3)0.000
N10.008 (3)0.019 (4)0.012 (3)0.0000.001 (3)0.000
Geometric parameters (Å, º) top
C1—N11.487 (8)C2—H2B0.9800
C1—H1A0.92 (4)C2—H2C0.9800
C1—H1C0.91 (6)N1—C2i1.474 (4)
C2—N11.474 (4)N1—H1D0.91 (5)
C2—H2A0.9800
N1—C1—H1A107 (3)H2B—C2—H2C109.5
N1—C1—H1C107 (4)C2i—N1—C2111.4 (5)
H1A—C1—H1C117 (3)C2i—N1—C1111.5 (3)
N1—C2—H2A109.5C2—N1—C1111.5 (3)
N1—C2—H2B109.5C2i—N1—H1D105.7 (17)
H2A—C2—H2B109.5C2—N1—H1D105.7 (17)
N1—C2—H2C109.5C1—N1—H1D111 (3)
H2A—C2—H2C109.5
Symmetry code: (i) x, y+1/2, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds