Information card for entry 4115920

Structure parameters

• Chemical name: Pentacarbonyl[3-dimethylamino-5-(2-furyl)-1,2-dimethoxycarbonyl-2,4- pentadien-1-yliden]chromium (0)
• Formula: C20 H17 Cr N O10
• Calculated formula: C21 H17 Cl3 Cr N O10
• SMILES: [Cr](C(=C(C(/C=C/c1occc1)=[N+](C)C)/C(=O)OC)/C(=O)OC)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
• Title of publication: First Stepwise Dötz Reaction: Isolation and Characterization of a Chelated Metallatriene Intermediate. Influence of Its Pattern of Substitution in Product Partition
• Authors of publication: José Barluenga; Fernando Aznar; Ignacio Gutiérrez; Alfredo Martín; Santiago García-Granda; M. Amparo Llorca-Baragaño
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 1314 - 1324
• a: 9.1582 ± 0.0018 Å
• b: 10.905 ± 0.002 Å
• c: 14.564 ± 0.005 Å
• α: 103.8 ± 0.02°
• β: 100.23 ± 0.02°
• γ: 105.08 ± 0.013°
• Cell volume: 1318.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No