Information card for entry 4070614

Structure parameters

• Chemical name: (7-azaindol-7-ylboranato)-cis-bis(triphenylphosphine)rhodium(I) THF solvate
• Formula: C47 H46 B N2 O P2 Rh
• Calculated formula: C47 H46 B N2 O P2 Rh
• SMILES: [Rh]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)n4ccc5ccc[n]([BH]1([H]2)[H]3)c45.O1CCCC1
• Title of publication: 7-Azaindol-7-ylborate: A Novel Bidentate N^BH3Chelating Ligand
• Authors of publication: Wagler, Jörg; Hill, Anthony F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 2350
• a: 10.5388 ± 0.0001 Å
• b: 12.5141 ± 0.0002 Å
• c: 15.3891 ± 0.0002 Å
• α: 95.952 ± 0.001°
• β: 95.274 ± 0.001°
• γ: 101.739 ± 0.001°
• Cell volume: 1963.05 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No