Information card for entry 1503609

Structure parameters

• Formula: C63 H43 Co O6
• Calculated formula: C63 H43 Co O6
• SMILES: [Co]1234567([C]8(=[C]1([C]2(=[C]38c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C(=O)c1ccccc1)c1ccc(cc1)C(=O)c1ccccc1)[c]1([cH]4[cH]5[cH]6[cH]71)C(=O)OC
• Title of publication: Regioselective, Stereoselective, and Conformationally Controlled Synthesis of (η(4)-Tetraarylcyclobutadiene)(η(5)-carbomethoxycyclopentadienyl)cobalt Metallocenes.
• Authors of publication: Cassar, Doyle J.; Nagaradja, Elisabeth; Butler, David C. D.; Villemin, Didier; Richards, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 894 - 897
• a: 15.6147 ± 0.0003 Å
• b: 15.2102 ± 0.0004 Å
• c: 19.6534 ± 0.0005 Å
• α: 90°
• β: 94.109 ± 0.001°
• γ: 90°
• Cell volume: 4655.74 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No