Information card for entry 7211101

Structure parameters

• Formula: C14 H8 N2 O
• Calculated formula: C14 H8 N2 O
• SMILES: O(c1ccccc1C#N)c1ccccc1C#N
• Title of publication: A structurally versatile coordination polymer: demonstrating spontaneous resolution, conformational polymorphism and gel formation
• Authors of publication: Anthony, Savarimuthu Philip; Wang, Longsheng; Varughese, Sunil; Draper, Sylvia M.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6602
• a: 7.9698 ± 0.0017 Å
• b: 9.389 ± 0.002 Å
• c: 15.464 ± 0.003 Å
• α: 90°
• β: 92.31 ± 0.005°
• γ: 90°
• Cell volume: 1156.2 ± 0.4 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: 0.0805
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No