Information card for entry 4125711

Structure parameters

• Formula: C14 H9 Cl O3
• Calculated formula: C14 H9 Cl O3
• SMILES: c1(C(=O)Oc2ccc(C=O)cc2)ccc(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: 15.862 ± 0.011 Å
• b: 3.822 ± 0.003 Å
• c: 19.238 ± 0.013 Å
• α: 90°
• β: 91.965 ± 0.009°
• γ: 90°
• Cell volume: 1165.6 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No