Information card for entry 4122854

Structure parameters

• Formula: C60 H88 B2 Br2 Mn2 N4 O2
• Calculated formula: C60 H88 B2 Br2 Mn2 N4 O2
• SMILES: [Br]1[Mn](B2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([O]2CCCC2)[Br][Mn]1(B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1
• Title of publication: Circumventing redox chemistry: synthesis of transition metal boryl complexes from a boryl nucleophile by decarbonylation.
• Authors of publication: Frank, René; Howell, James; Tirfoin, Rémi; Dange, Deepak; Jones, Cameron; Mingos, D Michael P; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15730 - 15741
• a: 10.4142 ± 0.0004 Å
• b: 22.9367 ± 0.0007 Å
• c: 13.8197 ± 0.0007 Å
• α: 90°
• β: 106.992 ± 0.005°
• γ: 90°
• Cell volume: 3157 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No