Information card for entry 7232057

Structure parameters

• Formula: C10 H10 Cl N3 O3
• Calculated formula: C10 H10 Cl N3 O3
• 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: 4.669 ± 0.005 Å
• b: 8.554 ± 0.008 Å
• c: 28.15 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1124 ± 2 ų
• Cell temperature: 149.59 K
• Ambient diffraction temperature: 149.59 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No