Information card for entry 2102540

Structure parameters

• Chemical name: gamma form of 6-(2',4'-dinitrobenzyl)-2,2'-bipyridine
• Formula: C17 H12 N4 O4
• Calculated formula: C17 H12 N4 O4
• SMILES: O=N(=O)c1c(Cc2nc(ccc2)c2ncccc2)ccc(N(=O)=O)c1
• Title of publication: Packing-dependent photochromism: the case of photoinduced intramolecular proton transfer in 6-(2',4'-dinitrobenzyl)-2,2'-bipyridine
• Authors of publication: Ohashi, Yuji
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 343 - 349
• a: 20.836 ± 0.0003 Å
• b: 5.2746 ± 0.0001 Å
• c: 14.0971 ± 0.0002 Å
• α: 90°
• β: 104.457 ± 0.001°
• γ: 90°
• Cell volume: 1500.24 ± 0.04 ų
• Cell temperature: 78 ± 2 K
• Ambient diffraction temperature: 78 ± 2 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes