Information card for entry 7232055

Structure parameters

• Formula: C8 H7 N3 O3
• Calculated formula: C8 H7 N3 O3
• SMILES: Oc1cc(O)cc2n(nnc12)C(=O)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: 6.018 ± 0.0007 Å
• b: 7.393 ± 0.0009 Å
• c: 9.3115 ± 0.001 Å
• α: 77.213 ± 0.007°
• β: 82.358 ± 0.007°
• γ: 86.071 ± 0.008°
• Cell volume: 400.09 ± 0.08 ų
• Cell temperature: 149.61 K
• Ambient diffraction temperature: 149.61 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No