Information card for entry 4317212

Structure parameters

• Formula: C32 H32 B N6 O Rh
• Calculated formula: C32 H32 B N6 O Rh
• SMILES: [Rh]12345([n]6n(c7c(c6)cccc7)[BH](n6[n]1cc1ccccc61)n1[n]2cc2ccccc12)[CH]1=[CH]3C2[CH]5=[CH]4C1C2.O1CCCC1
• 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: 9.541 ± 0.004 Å
• b: 10.734 ± 0.004 Å
• c: 14.07 ± 0.006 Å
• α: 90°
• β: 109.289 ± 0.005°
• γ: 90°
• Cell volume: 1360.1 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No