Information card for entry 8106067

Structure parameters

• Formula: C14 H22 Ca N0 O8 S2
• Calculated formula: C14 H22 Ca O8 S2
• Title of publication: The crystal structure of trans-tetraaqua-bis(p-tolylsulfinato-κO)calcium(II)), C14H22O8S2Ca
• Authors of publication: Xi-Shi, Tai; Peng-Fei, Li
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 119 - 120
• a: 16.349 ± 0.003 Å
• b: 5.0828 ± 0.001 Å
• c: 12.183 ± 0.002 Å
• α: 90°
• β: 109.29 ± 0.03°
• γ: 90°
• Cell volume: 955.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No