Information card for entry 7222053

Structure parameters

• Formula: C7 H5 N O
• Calculated formula: C7 H5 N O
• SMILES: OC(=O)c1ccc(cc1)n1c2ccccc2nc1
• Title of publication: Coexistence of a pair of enantiomorphic forms of chiral quartz nets with an interpenetrating mode in a centrosymmetric coordination polymer
• Authors of publication: Wang, Yu-Ling; Chen, Lin; Liu, Qing-Yan; Du, Zi-Yi; Yao, Yang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 40
• Pages of publication: 7628
• a: 11.0915 ± 0.0002 Å
• b: 13.6907 ± 0.0004 Å
• c: 15.0334 ± 0.0004 Å
• α: 90°
• β: 91.931 ± 0.002°
• γ: 90°
• Cell volume: 2281.53 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No