Information card for entry 4322985

Structure parameters

• Formula: C32 H20 Ca F10 N4 S2
• Calculated formula: C32 H20 Ca F10 N4 S2
• SMILES: S(c1c(c(c(c(c1F)F)F)F)F)[Ca](Sc1c(c(c(c(c1F)F)F)F)F)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1
• 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: 7.9597 ± 0.0003 Å
• b: 9.7792 ± 0.0004 Å
• c: 10.8684 ± 0.0004 Å
• α: 103.916 ± 0.001°
• β: 93.138 ± 0.001°
• γ: 99.278 ± 0.001°
• Cell volume: 806.55 ± 0.05 ų
• Cell temperature: 156 ± 1 K
• Ambient diffraction temperature: 156 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1009
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No