Information card for entry 7232053

Structure parameters

• Formula: C9 H9 N3 O3
• Calculated formula: C9 H9 N3 O3
• SMILES: O(c1cc(OC)c2nnn(C=O)c2c1)C
• Title of publication: Substituent effects in solid-state assembly of activated benzotriazoles
• Authors of publication: Wenholz, Daniel S.; Bhadbhade, Mohan; Kandemir, Hakan; Ho, Junming; Kumar, Naresh; Black, David StC.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 835
• a: 8.595 ± 0.007 Å
• b: 4.645 ± 0.004 Å
• c: 22.624 ± 0.018 Å
• α: 90°
• β: 91.293 ± 0.018°
• γ: 90°
• Cell volume: 903 ± 1.3 ų
• Cell temperature: 149.61 K
• Ambient diffraction temperature: 149.61 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: 0.236
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No