Information card for entry 8105157

Structure parameters

• Formula: C44 H76 Ca O19 S2
• Calculated formula: C44 H76 Ca O19 S2
• Title of publication: Crystal structure of triaqua-bis(2-(6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)-1-(2-oxo-2,5-dihydrofuran-3-yl)ethane-1-sulfonato-κ2 O,O′)calcium(II) – ethanol (1/2), C44H76CaO19S2
• Authors of publication: Ding, Yuan-Min; Li, Rui-Peng; Chang, Ying-Jie; Zhao, Jie; Liu, Hong-Min; Li, Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 515 - 517
• a: 25.5446 ± 0.0014 Å
• b: 7.38025 ± 0.00019 Å
• c: 18.845 ± 0.001 Å
• α: 90°
• β: 136.543 ± 0.01°
• γ: 90°
• Cell volume: 2443.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No