Information card for entry 7232851

Structure parameters

• Common name: CmmBr
• Chemical name: 3-Bromophenyl-N-3-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: 3.8827 ± 0.0005 Å
• b: 24.756 ± 0.002 Å
• c: 17.742 ± 0.002 Å
• α: 90°
• β: 91.789 ± 0.014°
• γ: 90°
• Cell volume: 1704.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2284
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.63
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No