Information card for entry 8103233

Structure parameters

• Formula: C13 H8 Br Cl2 N O
• Calculated formula: C13 H8 Br Cl2 N O
• SMILES: Brc1c(O)c(cc(Cl)c1)/C=N/c1ccc(Cl)cc1
• Title of publication: Crystal structure of 2-bromo-4-chloro-6-[(4-chloro-phenylimino)methyl]phenol, C13H8BrCl2NO
• Authors of publication: Xin-Li Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 567
• a: 7.712 ± 0.002 Å
• b: 21.437 ± 0.005 Å
• c: 8.541 ± 0.002 Å
• α: 90°
• β: 113.138 ± 0.003°
• γ: 90°
• Cell volume: 1298.4 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No