Information card for entry 4317215

Structure parameters

• Formula: C47 H46 B N6 O Rh
• Calculated formula: C47 H46 B N6 O Rh
• SMILES: [Rh]1234([n]5n(c6c(c5C)ccc5c6cccc5)[BH](n5[n]1c1c(c5C)ccc5c1cccc5)n1nc5c(c1C)ccc1c5cccc1)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.CCOCC
• Title of publication: Solid-State 15N CPMAS NMR and Computational Analysis of Ligand Hapticity in Rhodium(η-diene) Poly(pyrazolyl)borate Complexes
• Authors of publication: Riccardo Pettinari; Claudio Pettinari; Fabio Marchetti; Roberto Gobetto; Carlo Nervi; Michele R. Chierotti; Eric J. Chan; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11205 - 11215
• a: 13.6255 ± 0.0003 Å
• b: 14.9316 ± 0.0003 Å
• c: 21.0256 ± 0.0004 Å
• α: 87.865 ± 0.002°
• β: 85.61 ± 0.002°
• γ: 65.513 ± 0.002°
• Cell volume: 3881.42 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No