Information card for entry 2206272

Structure parameters

• Chemical name: Trans-1,2-bis(4-pyridyl)ethylene monohydrate
• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: c1cc(ccn1)/C=C/c1ccncc1.O
• Title of publication: <i>trans</i>-1,2-Bis(4-pyridyl)ethylene monohydrate
• Authors of publication: Huang, Wei; Qian, Hui-Fen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2050 - o2052
• a: 9.1778 ± 0.0018 Å
• b: 14.768 ± 0.003 Å
• c: 7.6109 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1031.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes