Information card for entry 4122858

Structure parameters

• Formula: C31 H36 B N2 O5 Re
• Calculated formula: C31 H36 B N2 O5 Re
• SMILES: B1(N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)[Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• 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: 11.2399 ± 0.0001 Å
• b: 13.8423 ± 0.0001 Å
• c: 20.2363 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3148.49 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0183
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for all reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0251
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No