Information card for entry 2022834

Structure parameters

• Chemical name: 3-(Azidomethyl)benzoic acid
• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• Title of publication: Conformational polymorphism of 3-(azidomethyl)benzoic acid
• Authors of publication: Decato, Daniel; Jahnke, Michael; Berryman, Orion
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• a: 7.6327 ± 0.0005 Å
• b: 9.5561 ± 0.0006 Å
• c: 11.2899 ± 0.0007 Å
• α: 90°
• β: 104.095 ± 0.003°
• γ: 90°
• Cell volume: 798.68 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0628
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes