Information card for entry 2005077

Structure parameters

• Common name: Bandrowski's base
• Chemical name: N,N'-(2,5-diamino-2,5-cyclohexadiene-1,4-diylidene)bis-1,4-benzenediamine
• Formula: C18 H18 N6
• Calculated formula: C18 H18 N6
• SMILES: NC1=CC(=N\c2ccc(cc2)N)/C(=C/C1=N\c1ccc(cc1)N)N
• Title of publication: Bandrowski's Base
• Authors of publication: Blake, A. J.; Hubberstey, P.; Quinlan, D. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1774 - 1776
• a: 5.396 ± 0.002 Å
• b: 7.935 ± 0.003 Å
• c: 18.311 ± 0.004 Å
• α: 90 ± 0.06°
• β: 93.71 ± 0.03°
• γ: 90°
• Cell volume: 782.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2227
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections: 0.2134
• Weighted residual factors for significantly intense reflections: 0.1403
• Goodness-of-fit parameter for all reflections: 0.924
• Goodness-of-fit parameter for significantly intense reflections: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes