Information card for entry 7015561

Structure parameters

• Formula: C66 H58 Co2 N2 O2
• Calculated formula: C66 H58 Co2 N2 O2
• SMILES: [Co]1234567([c]8(C9OC[C@@H](N=9)C(C)C)[cH]1[cH]2[cH]3[cH]48)[C]1([C]23[Co]489%10%11%12([c]%13(C%14OC[C@@H](N=%14)C(C)C)[cH]4[cH]8[cH]9[cH]%10%13)[C]2(=[C]%11([C]=3%12c2ccccc2)c2ccccc2)c2ccccc2)=[C]5([C]6(=[C]71c1ccccc1)c1ccccc1)c1ccccc1
• 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: 10.7861 ± 0.0007 Å
• b: 9.7891 ± 0.0006 Å
• c: 23.5135 ± 0.0015 Å
• α: 90°
• β: 95.187 ± 0.001°
• γ: 90°
• Cell volume: 2472.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No