Information card for entry 4122815

Structure parameters

• Formula: C36 H55.86 B Br0.07 Co P3
• Calculated formula: C36 H55.868 B Br0.066 Co P3
• Title of publication: Free H2 Rotation vs Jahn-Teller Constraints in the Nonclassical Trigonal (TPB)Co-H2 Complex.
• Authors of publication: Gunderson, William A.; Suess, Daniel L. M.; Fong, Henry; Wang, Xiaoping; Hoffmann, Christina M.; Cutsail Iii, George E.; Peters, Jonas C.; Hoffman, Brian M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14998 - 15009
• a: 10.8535 ± 0.0002 Å
• b: 11.216 ± 0.0002 Å
• c: 16.7367 ± 0.0003 Å
• α: 91.474 ± 0.002°
• β: 101.653 ± 0.002°
• γ: 118.93 ± 0.002°
• Cell volume: 1728.21 ± 0.07 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: 0.0664
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No