Information card for entry 8103287

Structure parameters

• Formula: C13 H9 Br Cl N O
• Calculated formula: C13 H9 Br Cl N O
• SMILES: Brc1ccccc1/N=C/c1c(O)ccc(Cl)c1
• Title of publication: Crystal structure of 2-[(2-bromophenylimino)methyl]-4-chlorophenol, C13H9BrClNO
• Authors of publication: Fei-Wen Zhao; Feng Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 1
• Pages of publication: 53
• a: 7.1019 ± 0.0012 Å
• b: 13.082 ± 0.002 Å
• c: 25.333 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2353.6 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No