Information card for entry 7028039

Structure parameters

• Formula: C23 H54 Ca O7 S4
• Calculated formula: C23 H54 Ca O7 S4
• Title of publication: Insertion of CS2 into the Group 2 metal‒alkoxide bonds of [{M(OR)2}n] (M = Mg, Ca, Sr or Ba; R = Et or Pri ); crystal structures of [Ca(S2COPri)2(PriOH)3]·2PriOH and [{Ba(S2COEt)2}∞]
• Authors of publication: Bezougli, Izoldi K.; Bashall, Alan; McPartlin, Mary; Mingos, D. Michael P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 16
• Pages of publication: 2671
• a: 9.611 ± 0.002 Å
• b: 12.741 ± 0.003 Å
• c: 16.012 ± 0.003 Å
• α: 92.33 ± 0.02°
• β: 103.74 ± 0.02°
• γ: 112 ± 0.02°
• Cell volume: 1747.5 ± 0.7 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0731
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No