Information card for entry 7015564

Structure parameters

• Formula: C60 H46 Co2 N2 O2
• Calculated formula: C60 H46 Co2 N2 O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Co]1672345[C]2([C]34=[C]5([C]8(=[C]3(c3ccccc3)[Co]39%10%11458[c]4([cH]3[cH]9[cH]%10[cH]%114)C3=NCCO3)c3ccccc3)c3ccccc3)=[C]1([C]6(=[C]72c1ccccc1)c1ccccc1)c1ccccc1)C1=NCCO1
• 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: 10.876 ± 0.003 Å
• b: 11.351 ± 0.004 Å
• c: 11.373 ± 0.004 Å
• α: 84.505 ± 0.006°
• β: 63.09 ± 0.005°
• γ: 62.221 ± 0.005°
• Cell volume: 1095.8 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No