Information card for entry 7225885

Structure parameters

• Formula: C4 H5 Cl O4
• Calculated formula: C4 H5 Cl O4
• SMILES: Cl[C@H](C(=O)O)CC(=O)O
• Title of publication: Accessing Centnerszwer's quasiracemate ‒ molecular shape controlled molecular recognition
• Authors of publication: Spaniol, Jacqueline M.; Wheeler, Kraig A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 69
• Pages of publication: 64921
• a: 7.5593 ± 0.0003 Å
• b: 8.502 ± 0.0003 Å
• c: 9.0604 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 582.3 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No