Information card for entry 7002070

Structure parameters

• Formula: C60 H58 B N4 Rh
• Calculated formula: C60 H58 B N4 Rh
• SMILES: [Rh]1234([n]5n(c(cc5c5ccccc5)c5ccccc5)CN5C=CN(C=45)c4c(C)cc(C)cc4C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Pyrazolyl-N-heterocyclic carbene complexes of rhodium as hydrogenation catalysts: The influence of ligand steric bulk on catalyst activity
• Authors of publication: Page, Michael J.; Wagler, Jörg; Messerle, Barbara A.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7029
• a: 12.9939 ± 0.0003 Å
• b: 18.8994 ± 0.0003 Å
• c: 20.5054 ± 0.0004 Å
• α: 90°
• β: 108.262 ± 0.001°
• γ: 90°
• Cell volume: 4782.02 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No