Information card for entry 2018195

Structure parameters

• Chemical name: 2-[(1<i>H</i>-pyrrol-2-ylmethylidene)amino]benzonitrile
• Formula: C12 H9 N3
• Calculated formula: C12 H9 N3
• SMILES: [nH]1c(ccc1)/C=N/c1ccc(cc1)C#N
• Title of publication: Iminopyrrole derivatives containing electron-withdrawing substituents: the formation of dimers and supramolecular arrangements
• Authors of publication: Gomes, Clara S. B.; Figueira, Cláudia A.; Lopes, Patrícia S.; Suresh, D.; Gomes, Pedro T.; Duarte, M. Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o315 - o318
• a: 12.5935 ± 0.0013 Å
• b: 10.1843 ± 0.0011 Å
• c: 16.901 ± 0.002 Å
• α: 90°
• β: 107.035 ± 0.005°
• γ: 90°
• Cell volume: 2072.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes