Information card for entry 1559029

Structure parameters

• Chemical name: [ReH7(Bpin)3][K(18c6)(DME)]
• Formula: C34 H77 B3 K O14 Re
• Calculated formula: C34 H77 B3 K O14 Re
• SMILES: [B]12([H][ReH3]4(B3OC(C)(C)C(O3)(C)C)([H]1)[H][B]1([H]4)OC(C(O1)(C)C)(C)C)OC(C(O2)(C)C)(C)C.[K]123456([O]7CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)[O](C)CC[O]6C
• Title of publication: Synthesis and structures of anionic rhenium polyhydride complexes of boron‒hydride ligands and their application in catalysis
• Authors of publication: Donnelly, Liam J.; Parsons, Simon; Morrison, Carole A.; Thomas, Stephen P.; Love, Jason B.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 13.716 ± 0.0014 Å
• b: 23.102 ± 0.002 Å
• c: 14.7725 ± 0.0015 Å
• α: 90°
• β: 91.81 ± 0.003°
• γ: 90°
• Cell volume: 4678.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No