Information card for entry 7232850

Structure parameters

• Common name: CopBr
• Chemical name: 4-Bromophenyl-N-2-pyridylcarbamate
• Formula: C12 H9 Br N2 O2
• Calculated formula: C12 H9 Br N2 O2
• Title of publication: Monohalogenated carbamates where hydrogen bonding rules without halogen bonding: is there a link between poor carbamate crystal growth and Z′ > 1?
• Authors of publication: Mocilac, Pavle; Gallagher, John F.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 27
• Pages of publication: 4048
• a: 11.349 ± 0.006 Å
• b: 3.9443 ± 0.0016 Å
• c: 26.137 ± 0.008 Å
• α: 90°
• β: 101.34 ± 0.05°
• γ: 90°
• Cell volume: 1147.2 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No