Information card for entry 7015566

Structure parameters

• Formula: C76 H56 Cl3 Co3
• Calculated formula: C76 H56 Cl3 Co3
• SMILES: [Co]1234567([cH]8[cH]4[cH]3[cH]2[cH]18)[C]1(=[C]5([C]6(=[C]71c1ccccc1)[C]12=[C]3([Co]456781([cH]1[cH]7[cH]6[cH]5[cH]41)[C]3(=[C]28c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[C]12[Co]345678([cH]9[cH]3[cH]4[cH]5[cH]69)[C]1(=[C]7([C]=28c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• 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: 11.236 ± 0.004 Å
• b: 13.546 ± 0.004 Å
• c: 20.574 ± 0.006 Å
• α: 85.371 ± 0.006°
• β: 74.27 ± 0.006°
• γ: 79.674 ± 0.006°
• Cell volume: 2963.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No