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The crystal structure of the title compound, C10H10N4, a mol­ecule synthesized as a dye, was determined by X-ray diffraction at room temperature. The mol­ecule has a center of inversion located midway between the pyrazine units.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804000881/lh6158sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804000881/lh6158Isup2.hkl
Contains datablock I

CCDC reference: 236102

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.048
  • wR factor = 0.136
  • Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
Alert level B PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.97 Deg.
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.802 0.989 Tmin' and Tmax expected: 0.966 0.991 RR' = 0.833 Please check that your absorption correction is appropriate.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 1 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 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I) top
Crystal data top
C10H10N4Z = 1
Mr = 186.14F(000) = 98
Triclinic, P1Dx = 1.334 Mg m3
Hall symbol: -P 1Melting point: 147 K
a = 3.9580 (7) ÅMo Kα radiation, λ = 0.71073 Å
b = 5.9476 (16) ÅCell parameters from 24 reflections
c = 10.107 (2) Åθ = 10–12°
α = 102.828 (19)°µ = 0.09 mm1
β = 92.100 (17)°T = 298 K
γ = 91.27 (2)°Needle, white
V = 231.72 (9) Å30.4 × 0.1 × 0.1 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0.055
non–profiled ω/2θ scansθmax = 25.0°, θmin = 2.1°
Absorption correction: ψ-scan
(North et al., 1968)
h = 44
Tmin = 0.802, Tmax = 0.989k = 77
1613 measured reflectionsl = 1111
811 independent reflections3 standard reflections every 60 min
425 reflections with I > 2σ(I) intensity decay: 10%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.048 w = 1/[σ2(Fo2) + (0.103P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.136(Δ/σ)max = 0.036
S = 0.96Δρmax = 0.16 e Å3
811 reflectionsΔρmin = 0.26 e Å3
67 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
N20.9089 (5)0.0073 (4)0.20068 (19)0.0547 (6)
N10.7843 (5)0.2425 (3)0.46271 (18)0.0489 (6)
C10.9443 (6)0.0440 (4)0.4407 (2)0.0391 (5)
C20.6948 (6)0.3227 (4)0.3549 (2)0.0513 (7)
H20.58850.46320.36780.058 (7)*
C30.7549 (6)0.2072 (4)0.2230 (2)0.0464 (6)
C41.0010 (7)0.0700 (4)0.3092 (2)0.0514 (7)
H41.10840.21020.29630.058 (7)*
C50.6486 (7)0.3041 (5)0.1031 (3)0.0625 (8)
H5A0.81750.27370.03610.094*
H5B0.62360.46760.13210.094*
H5C0.43680.23280.06440.094*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N20.0665 (14)0.0630 (14)0.0349 (12)0.0148 (11)0.0038 (10)0.0099 (10)
N10.0616 (14)0.0472 (13)0.0377 (12)0.0131 (10)0.0047 (9)0.0078 (9)
C10.0386 (11)0.0404 (12)0.0384 (12)0.0016 (9)0.0030 (9)0.0084 (9)
C20.0601 (16)0.0472 (15)0.0466 (14)0.0129 (12)0.0011 (12)0.0098 (12)
C30.0452 (14)0.0522 (15)0.0431 (14)0.0011 (11)0.0014 (11)0.0140 (11)
C40.0625 (16)0.0528 (15)0.0389 (13)0.0180 (12)0.0061 (11)0.0085 (11)
C50.0700 (18)0.076 (2)0.0457 (16)0.0123 (15)0.0003 (13)0.0222 (14)
Geometric parameters (Å, º) top
N2—C41.323 (3)C2—H20.9293
N2—C31.326 (3)C3—C51.504 (3)
N1—C21.323 (3)C4—H40.9299
N1—C11.331 (3)C5—H5A0.96
C1—C41.380 (3)C5—H5B0.96
C1—C1i1.467 (4)C5—H5C0.96
C2—C31.389 (3)
C4—N2—C3116.5 (2)C2—C3—C5121.4 (2)
C2—N1—C1117.1 (2)N2—C4—C1123.9 (2)
N1—C1—C4119.5 (2)N2—C4—H4118.2
N1—C1—C1i117.9 (3)C1—C4—H4117.9
C4—C1—C1i122.6 (3)C3—C5—H5A109.5
N1—C2—C3123.0 (2)C3—C5—H5B109.5
N1—C2—H2118.7H5A—C5—H5B109.5
C3—C2—H2118.3C3—C5—H5C109.5
N2—C3—C2120.1 (2)H5A—C5—H5C109.5
N2—C3—C5118.6 (2)H5B—C5—H5C109.5
Symmetry code: (i) x+2, y, z+1.
 

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