Information card for entry 2022836

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: 3.8029 ± 0.0002 Å
• b: 9.9199 ± 0.0005 Å
• c: 11.5709 ± 0.0006 Å
• α: 66.828 ± 0.002°
• β: 82.168 ± 0.003°
• γ: 82.245 ± 0.002°
• Cell volume: 395.96 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0455
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes