Information card for entry 7213155

Structure parameters

• Formula: C12 H10 Cr O3 S
• Calculated formula: C12 H10 Cr O3 S
• SMILES: [Cr]12345([c]67CS[C@H]([c]47[cH]5[cH]3[cH]2[cH]16)C)(C#[O])(C#[O])C#[O]
• Title of publication: The asymmetric synthesis of phosphorus- and sulfur-containing tricarbonyl(η6-arene)chromium complexes using the chiral base approach
• Authors of publication: Ariffin, Azhar; Blake, Alexander J.; Ewin, Richard A.; Li, Wan-Sheung; Simpkins, Nigel S.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3177
• a: 6.581 ± 0.006 Å
• b: 8.758 ± 0.009 Å
• c: 10.333 ± 0.008 Å
• α: 90°
• β: 93.88 ± 0.08°
• γ: 90°
• Cell volume: 594.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No