Information card for entry 4120953

Structure parameters

• Common name: tBuP2BH2CoH2
• Formula: C24 H48 B Co N2 P2
• Calculated formula: C24 H44 B Co N2 P2
• SMILES: [Co]12[P](CN3B2N(C[P]1(C(C)(C)C)C(C)(C)C)c1ccccc31)(C(C)(C)C)C(C)(C)C
• Title of publication: Boryl-Mediated Reversible H2 Activation at Cobalt: Catalytic Hydrogenation, Dehydrogenation, and Transfer Hydrogenation
• Authors of publication: Tzu-Pin Lin; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15310 - 15313
• a: 21.5465 ± 0.001 Å
• b: 21.5973 ± 0.001 Å
• c: 23.2708 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10829 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No