Information card for entry 4077695

Structure parameters

• Formula: C25 H18 Co2 N3 O5 P
• Calculated formula: C25 H18 Co2 N3 O5 P
• SMILES: [Co]12([Co]3([CH]1=[C]23c1ccccc1)(C#[O])(C#[O])C#[O])([P](n1cccc1)(n1cccc1)n1cccc1)(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: 8.1554 ± 0.0003 Å
• b: 21.5857 ± 0.0006 Å
• c: 29.8363 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5252.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P 21 c a
• Hall space group symbol: P -2ac 2a
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No