Information card for entry 4322986

Structure parameters

• Formula: C56 H107 Ca N3 O8 S2
• Calculated formula: C56 H107 Ca N3 O8 S2
• Title of publication: Syntheses and Structure Determinations of Calcium Thiolates
• Authors of publication: Scott Chadwick; Ulrich Englich; Bruce Noll; Karin Ruhlandt-Senge
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4718 - 4725
• a: 20.3908 ± 0.0002 Å
• b: 18.1902 ± 0.0002 Å
• c: 18.9865 ± 0.0002 Å
• α: 90°
• β: 116.053 ± 0.001°
• γ: 90°
• Cell volume: 6326.75 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1916
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections: 0.2384
• Weighted residual factors for significantly intense reflections: 0.1965
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.204
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No