Information card for entry 7007677

Structure parameters

• Formula: C40 H86 Ca O8 S4
• Calculated formula: C40 H86 Ca O8 S4
• SMILES: [Ca]([O]=S(C)C)([O]=S(C)C)([O]=S(O1)(=O)CCCCCCCCCCCCCCCCCC)OS(=O)(CCCCCCCCCCCCCCCCCC)=[O][Ca]1([O]=S(C)C)([O]=S(C)C)(OS(=O)(=O)CCCCCCCCCCCCCCCCCC)OS(=O)(CCCCCCCCCCCCCCCCCC)=O
• Title of publication: Crystal structure analysis of [Ca(O3SC18H37)2(DMSO)2], a lamellar coordination polymer and its relevance for model studies in biomineralization.
• Authors of publication: Volkmer, Dirk; Mayr, Norbert; Fricke, Marc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 41
• Pages of publication: 4889 - 4895
• a: 5.4085 ± 0.0004 Å
• b: 8.135 ± 0.0007 Å
• c: 54.718 ± 0.004 Å
• α: 90°
• β: 92.49 ± 0.001°
• γ: 90°
• Cell volume: 2405.2 ± 0.3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No