Information card for entry 1503607

Structure parameters

• Formula: C37 H31 Co O2
• Calculated formula: C37 H31 Co O2
• SMILES: [Co]1234567([c]8([cH]1[cH]2[cH]3[cH]48)C(=O)OC)[C]1(=[C]5([C]6(=[C]71c1ccccc1)c1c(cccc1)C)c1ccccc1)c1c(cccc1)C
• 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: 10.1761 ± 0.0003 Å
• b: 16.4292 ± 0.0003 Å
• c: 16.8698 ± 0.0005 Å
• α: 90°
• β: 98.939 ± 0.001°
• γ: 90°
• Cell volume: 2786.13 ± 0.13 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: 0.0702
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No