Information card for entry 7213459

Structure parameters

• Formula: C48 H39 Cr O4 P3
• Calculated formula: C48 H39 Cr O4 P3
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]6(P(c7ccccc7)c7ccccc7)[cH]1[c]2(P(c1ccccc1)c1ccccc1)[cH]3[c]4(P(c1ccccc1)c1ccccc1)[cH]56.O=C(C)C
• Title of publication: Multiple substitutions on (η6-arene)tricarbonylchromium(0) complexes
• Authors of publication: Gibson (née Thomas), Susan E.; Steed, Jonathan W.; Sur, Surojit
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 636
• a: 20.7994 ± 0.0004 Å
• b: 10.52 ± 0.0003 Å
• c: 19.6241 ± 0.0005 Å
• α: 90°
• β: 103.703 ± 0.001°
• γ: 90°
• Cell volume: 4171.72 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No