Information card for entry 2013095

Structure parameters

• Common name: 4,1',6'-trichloro-4,1',6'-trideoxysucrose monohydrate
• Chemical name: 1,6-dichloro-1,6-dideoxy-β-D-fructofuranosyl 4-chloro-4-deoxy-α-D-glucopyranoside monohydrate
• Formula: C12 H21 Cl3 O9
• Calculated formula: C12 H21 Cl3 O9
• SMILES: ClC[C@H]1O[C@@](O[C@H]2O[C@@H]([C@@H](Cl)[C@H](O)[C@H]2O)CO)([C@@H](O)[C@@H]1O)CCl.O
• Title of publication: 4,1',6'-Trichloro-4,1',6'-trideoxysucrose monohydrate
• Authors of publication: Linden, Anthony; Muhammad Sofian, A. S.; Lee, C. Kuan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o711 - o714
• a: 7.5571 ± 0.0001 Å
• b: 9.4931 ± 0.0001 Å
• c: 23.4455 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.99 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.034
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes