Information card for entry 7028038

Structure parameters

• Formula: C6 H10 Ba O2 S4
• Calculated formula: C6 H10 Ba O2 S4
• SMILES: [Ba+2].[S-]C(=S)OCC.C(=S)(OCC)[S-]
• 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: 10.2864 ± 0.0011 Å
• b: 11.3404 ± 0.0014 Å
• c: 10.8724 ± 0.0014 Å
• α: 90°
• β: 108.885 ± 0.008°
• γ: 90°
• Cell volume: 1200 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No