Information card for entry 4086863

Structure parameters

• Formula: C36 H52 Co N2 O0.5 P
• Calculated formula: C36 H52 Co N2 O0.5 P
• SMILES: C1(c2ccccc2)N(c2c(cccc2C(C)C)C(C)C)[Co]23(C[c]42[cH]3cccc4)[P](C(C)(C)C)(C(C)(C)C)N=1.O(CC)CC
• Title of publication: Cobalt- and Iron-Catalyzed Isomerization‒Hydroboration of Branched Alkenes: Terminal Hydroboration with Pinacolborane and 1,3,2-Diazaborolanes
• Authors of publication: Ogawa, Takahiko; Ruddy, Adam J.; Sydora, Orson L.; Stradiotto, Mark; Turculet, Laura
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 12.149 ± 0.0004 Å
• b: 22.1056 ± 0.0008 Å
• c: 13.0832 ± 0.0005 Å
• α: 90°
• β: 101.58 ± 0.001°
• γ: 90°
• Cell volume: 3442.1 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No