Information card for entry 4333261

Structure parameters

• Formula: C11 H11 N5 O
• Calculated formula: C11 H11 N5 O
• SMILES: c1n(ccn1)c1cccc(n2cncc2)n1.O
• Title of publication: Conformational Effect of 2,6-Bis(imidazol-1-yl)pyridine on the Self-Assembly of 1D Coordination Chains: Spontaneous Resolution, Supramolecular Isomerism, and Structural Transformation
• Authors of publication: Chen, Chih-Yuan; Cheng, Pi-Yun; Wu, Hsin-Hsuan; Lee, Hon Man
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5691 - 5699
• a: 3.7728 ± 0.0006 Å
• b: 15.486 ± 0.003 Å
• c: 18.834 ± 0.003 Å
• α: 90°
• β: 95.665 ± 0.005°
• γ: 90°
• Cell volume: 1095 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0655
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No