Information card for entry 4122621

Structure parameters

• Common name: 1_[(CyPBP)CoH]2
• Formula: C70 H112 B2 Co2 N4 P4
• Calculated formula: C70 H112 B2 Co2 N4 P4
• SMILES: [Co]123456[Co]78([P](CN9c%10c(N(C[P]2(C2CCCCC2)C2CCCCC2)[B]489[H]6)cccc%10)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)CN2[B]37N(c3ccccc23)C[P]1(C1CCCCC1)C1CCCCC1)[H]5.c1ccccc1
• Title of publication: Boryl-metal bonds facilitate cobalt/nickel-catalyzed olefin hydrogenation.
• Authors of publication: Lin, Tzu-Pin; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13672 - 13683
• a: 11.9963 ± 0.0005 Å
• b: 13.7328 ± 0.0004 Å
• c: 21.8345 ± 0.0008 Å
• α: 90.837 ± 0.002°
• β: 98.991 ± 0.002°
• γ: 110.539 ± 0.002°
• Cell volume: 3317.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No