Information card for entry 7232056

Structure parameters

• Formula: C8 H7 N3 O
• Calculated formula: C8 H7 N3 O
• SMILES: O=C(n1nnc2c1cccc2)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: 9.3151 ± 0.0003 Å
• b: 4.9197 ± 0.0002 Å
• c: 16.7332 ± 0.0006 Å
• α: 90°
• β: 95.356 ± 0.001°
• γ: 90°
• Cell volume: 763.49 ± 0.05 ų
• Cell temperature: 150.02 K
• Ambient diffraction temperature: 150.02 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No