Information card for entry 4506806

Structure parameters

• Formula: C9 H7 N3 O2
• Calculated formula: C9 H7 N3 O2
• SMILES: c1nn(cn1)c1ccc(cc1)C(=O)O
• Title of publication: Noncentrosymmetric Organic Solid and Its Zinc Coordination Polymer with Diamonded Network Prepared from an Ionothermal Reaction: Syntheses, Crystal Structures, and Second-Order Nonlinear Optics Properties
• Authors of publication: Wang, Yu-Ling; Fu, Jiang-Hong; Wei, Jia-Jia; Xu, Xiang; Li, Xin-Fa; Liu, Qing-Yan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 4663
• a: 3.9626 ± 0.0001 Å
• b: 6.2888 ± 0.0002 Å
• c: 16.5205 ± 0.0005 Å
• α: 90°
• β: 94.462 ± 0.002°
• γ: 90°
• Cell volume: 410.44 ± 0.02 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No