Information card for entry 1519138

Structure parameters

• Formula: C14 H9 Cl O7
• Calculated formula: C14 H9 Cl O7
• SMILES: ClC1=CC(=O)c2c(c(O)cc(OC(=O)C)c2OC(=O)C)C1=O
• Title of publication: C14H9ClO7
• Authors of publication: Roberts, Stan. M.; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1994
• Pages of publication: 821
• a: 16.051 ± 0.0008 Å
• b: 5.559 ± 0.0008 Å
• c: 30.98 ± 0.009 Å
• α: 90°
• β: 96.99 ± 0.02°
• γ: 90°
• Cell volume: 2743.7 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2277
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No