Information card for entry 7015560

Structure parameters

• Formula: C58 H44 Co2 O4
• Calculated formula: C58 H44 Co2 O4
• SMILES: [cH]12[cH]3[Co]456781([C]1([C]9%10=[C]%11([C]%12(=[C]9(c9ccccc9)[Co]9%13%14%15%10%11%12[c]%10([cH]9[cH]%13[cH]%14[cH]%15%10)C(=O)OC)c9ccccc9)c9ccccc9)=[C]4([C]5(=[C]61c1ccccc1)c1ccccc1)c1ccccc1)[c]3([cH]7[cH]28)C(=O)OC
• Title of publication: Palladacycles of novel bisoxazoline chelating ligands based on the dimeric cyclobutadiene linked cobalt sandwich compound [(η5-Cp)Co(η4-C4Ph3)]2.
• Authors of publication: Singh, Nem; Elias, Anil J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 18
• Pages of publication: 4882 - 4891
• a: 13.454 ± 0.003 Å
• b: 11.491 ± 0.002 Å
• c: 13.887 ± 0.003 Å
• α: 90°
• β: 96.526 ± 0.004°
• γ: 90°
• Cell volume: 2133 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No