Information card for entry 7009920

Structure parameters

• Formula: C15 H18 Cr O9 S2
• Calculated formula: C15 H18 Cr O9 S2
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(=O)O)C(=O)O.O=S(C)C.O=S(C)C
• Title of publication: Combining hydrogen bonds with coordination chemistry or organometallic π-arene chemistry: strategies for inorganic crystal engineering †
• Authors of publication: Brammer, Lee; Rivas, Juan C. Mareque; Atencio, Reinaldo; Fang, Shiyue; Pigge, F. Christopher
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3855
• a: 8.0183 ± 0.0002 Å
• b: 21.3486 ± 0.0003 Å
• c: 11.8935 ± 0.0001 Å
• α: 90°
• β: 93.521 ± 0.001°
• γ: 90°
• Cell volume: 2032.08 ± 0.06 ų
• Cell temperature: 208 ± 5 K
• Ambient diffraction temperature: 208 ± 5 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: 0.183
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No