Information card for entry 2012221

Structure parameters

• Chemical name: Benzotriazole 3-nitrobenzoic acid clathrate
• Formula: C13 H10 N4 O4
• Calculated formula: C13 H10 N4 O4
• SMILES: O=C(O)c1cc(N(=O)=O)ccc1.[nH]1nnc2ccccc12
• Title of publication: Two-component molecular crystals from <i>N</i>-heteroaromatics and nitrobenzoic acids
• Authors of publication: Hashizume, Daisuke; Iegaki, Masataka; Yasui, Masanori; Iwasaki, Fujiko; Meng, Jiben; Wen, Zhong; Matsuura, Teruo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1067 - 1072
• a: 14.342 ± 0.003 Å
• b: 5.218 ± 0.001 Å
• c: 18.161 ± 0.004 Å
• α: 90°
• β: 105.4 ± 0.01°
• γ: 90°
• Cell volume: 1310.3 ± 0.5 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.123
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes