Information card for entry 4077697

Structure parameters

• Formula: C20 H14 Co2 N3 O5 P
• Calculated formula: C20 H14 Co2 N3 O5 P
• SMILES: [Co]123([Co]4([CH]2=[C]34Cc2n([P]1(n1cccc1)n1cccc1)ccc2)(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Tris(pyrrolyl)phosphine-Substituted Acetylene−Dicobaltcarbonyl Complexes: Syntheses, Structural Characterization, and Reactivity Studies
• Authors of publication: Castro, Jaume; Moyano, Albert; Pericàs, Miquel A.; Riera, Antoni; Maestro, Miguel Angel; Mahía, José
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1704
• a: 10.926 ± 0.0001 Å
• b: 18.3592 ± 0.0002 Å
• c: 11.139 Å
• α: 90°
• β: 103.496 ± 0.001°
• γ: 90°
• Cell volume: 2172.7 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No