Information card for entry 4317213

Structure parameters

• Formula: C43 H42 B N6 Rh
• Calculated formula: C43 H42 B N6 Rh
• SMILES: [Rh]1234([n]5n([BH](n6[n]1c1c(c6C)CCc6c1cccc6)n1nc6c(c1C)CCc1c6cccc1)c(c1c5c5ccccc5CC1)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2
• 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: 8.913 ± 0.001 Å
• b: 20.434 ± 0.003 Å
• c: 20.165 ± 0.003 Å
• α: 90°
• β: 98.43 ± 0.003°
• γ: 90°
• Cell volume: 3632.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No