Information card for entry 8104890

Structure parameters

• Formula: C43 H78 Ca O22 S2
• Calculated formula: C43 H78 Ca O22 S2
• Title of publication: Crystal structure of {tetraaqua-bis(1-(4-hydroxy-2-oxotetrahydrofuran-3-yl)-2-((4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethane-1-sulfonato-k2 O,O') calcium(II)}-{triaqua-bis(1-(4-hydroxy-2-oxotetrahydrofuran-3-yl)-2-((4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethane-1-sulfonato-k2 O,O') calcium(II)} – water – acetone (1/1/8/2)
• Authors of publication: Chang, Ying-Jie; Ding, Yuan-Min; Zhu, Lin-Yuan; Liu, Hong-Min; Li, Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 87 - 91
• a: 18.2539 ± 0.0003 Å
• b: 15.3118 ± 0.0003 Å
• c: 18.3718 ± 0.0004 Å
• α: 90°
• β: 91.2637 ± 0.0017°
• γ: 90°
• Cell volume: 5133.67 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No