Information card for entry 4125709

Structure parameters

• Formula: C13 H9 Br O2
• Calculated formula: C13 H9 Br O2
• SMILES: c1c(C(=O)Oc2ccccc2)ccc(c1)Br
• 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: 13.74 ± 0.02 Å
• b: 11.042 ± 0.019 Å
• c: 7.666 ± 0.013 Å
• α: 90°
• β: 101.125 ± 0.016°
• γ: 90°
• Cell volume: 1141 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0685
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No