Information card for entry 2011023

Structure parameters

• Formula: C18 H13 N5
• Calculated formula: C18 H13 N5
• SMILES: c1(ccccc1)N(C)C.c1(c(cc(c(c1)C#N)C#N)C#N)C#N
• Title of publication: Intermolecular interactions and molecular geometry in molecular complexes of <i>N</i>,<i>N</i>-dimethylaniline: the 1:1 complex with 1,2,4,5-tetracyanobenzene
• Authors of publication: Dahl, Tor
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 708 - 710
• a: 7.325 ± 0.003 Å
• b: 7.982 ± 0.004 Å
• c: 13.452 ± 0.006 Å
• α: 74.44 ± 0.04°
• β: 87.05 ± 0.03°
• γ: 80.3 ± 0.03°
• Cell volume: 746.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No