Information card for entry 4125700

Structure parameters

• Formula: C13 H8 Br Cl O2
• Calculated formula: C13 H8 Br Cl O2
• SMILES: C(=O)(c1ccc(cc1)Br)Oc1ccc(cc1)Cl
• Title of publication: Crystal Engineering of Hand-Twisted Helical Crystals.
• Authors of publication: Saha, Subhankar; Desiraju, Gautam R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1975 - 1983
• a: 24.903 ± 0.011 Å
• b: 6.092 ± 0.003 Å
• c: 7.799 ± 0.003 Å
• α: 90°
• β: 98.59 ± 0.005°
• γ: 90°
• Cell volume: 1169.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No