Information card for entry 4111715

Structure parameters

• Chemical name: Benzenedicarbonyl[P-bis(N-pyrrolyl)(2-thiomethyl-N-pyrrolyl)phosphine]- chromium(0)
• Formula: C21 H20 Cr N3 O2 P S
• Calculated formula: C21 H20 Cr N3 O2 P S
• SMILES: [Cr]12345(C#[O])(C#[O])([cH]6[cH]1[cH]2[cH]3[cH]4[cH]56)[P](n1c(SC)ccc1)(n1cccc1)n1cccc1
• 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: 9.7378 ± 0.0005 Å
• b: 14.3953 ± 0.0005 Å
• c: 15.0391 ± 0.0007 Å
• α: 82.259 ± 0.002°
• β: 87.558 ± 0.002°
• γ: 82.399 ± 0.002°
• Cell volume: 2069.93 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections: 1.009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No