Information card for entry 4118552

Structure parameters

• Common name: (TPB)CoBr
• Formula: C36 H54 B Br Co P3
• Calculated formula: C36 H54 B Br Co P3
• SMILES: Br[Co]123[P](c4c([B]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C
• Title of publication: Dihydrogen Binding to Isostructural S=1/2 and S= 0 Cobalt Complexes
• Authors of publication: Daniel L. M. Suess; Charlene Tsay; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14158 - 14164
• a: 10.8175 ± 0.0006 Å
• b: 11.5615 ± 0.0007 Å
• c: 15.9277 ± 0.0009 Å
• α: 91.488 ± 0.003°
• β: 97.701 ± 0.003°
• γ: 117.196 ± 0.002°
• Cell volume: 1747.2 ± 0.18 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: 0.0545
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No