Information card for entry 2232458

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-bis(pyridin-2-yl)benzene-1,4-diamine
• Formula: C16 H14 N4
• Calculated formula: C16 H14 N4
• SMILES: n1c(Nc2ccc(Nc3ncccc3)cc2)cccc1
• Title of publication: A third polymorph of <i>N</i>,<i>N</i>'-bis(pyridin-2-yl)benzene-1,4-diamine
• Authors of publication: Wicher, Barbara; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3095
• a: 7.2534 ± 0.0002 Å
• b: 20.827 ± 0.0006 Å
• c: 9.0681 ± 0.0003 Å
• α: 90°
• β: 106.746 ± 0.004°
• γ: 90°
• Cell volume: 1311.79 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes