Information card for entry 4111714

Structure parameters

• Chemical name: Dicarbonyl-triphenylphosphine-[P,S,S-tris(2-thiomethyl-N-pyrrolyl)- phosphine]chromium(0)
• Formula: C35 H33 Cr N3 O2 P2 S3
• Calculated formula: C35 H33 Cr N3 O2 P2 S3
• SMILES: [Cr]12(C#[O])(C#[O])([S](c3n([P]2(n2cccc2[S]1C)n1cccc1SC)ccc3)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Accelerated Arene Ligand Exchange in the (Arene)Cr(CO)2L Series
• Authors of publication: M. F. Semmelhack; Anatoly Chlenov; Douglas M. Ho
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7759 - 7773
• a: 12.0916 ± 0.0004 Å
• b: 17.4974 ± 0.0005 Å
• c: 16.9911 ± 0.0006 Å
• α: 90°
• β: 107.961 ± 0.001°
• γ: 90°
• Cell volume: 3419.65 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No