Information card for entry 4022937

Structure parameters

• Formula: C29 H41 Co O2
• Calculated formula: C29 H41 Co O2
• SMILES: [Co]1234567([C]8(=[C]1([CH]2=[CH]38)[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)[C@@]1(O)C[C@H]2CC[C@@]1(C2(C)C)C)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: Synthesis of Terpene and Steroid Dimers and Trimers Having Cyclobutadienyl-Co and Aromatic Tethers
• Authors of publication: Miguel A. Sierra; M. Rosario Torres; María C. de la Torre; Elsa Álvaro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 4213 - 4219
• a: 7.2556 ± 0.0009 Å
• b: 10.8856 ± 0.0014 Å
• c: 31.743 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2507.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No