Information card for entry 7015565

Structure parameters

• Formula: C54 H40 Co2
• Calculated formula: C54 H40 Co2
• SMILES: [cH]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[cH]4[cH]%11[cH]%10[cH]9[cH]34)c3ccccc3)c3ccccc3)=[C]1([C]6(=[C]72c1ccccc1)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: 15.7316 ± 0.0015 Å
• b: 11.017 ± 0.0011 Å
• c: 21.238 ± 0.003 Å
• α: 90°
• β: 93.824 ± 0.001°
• γ: 90°
• Cell volume: 3672.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No