Information card for entry 2231651

Structure parameters

• Chemical name: aqua[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](η^4^- cycloocta-1,5-diene)rhodium(I) tetrafluoridoborate
• Formula: C35 H50 B F4 N2 O Rh
• Calculated formula: C35 H50 B F4 N2 O Rh
• SMILES: [Rh]123([OH2])(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[B](F)(F)(F)[F-]
• Title of publication: A cationic rhodium(I) N-heterocyclic carbene complex isolated as an aqua adduct
• Authors of publication: Huttenstine, Ashley L.; Rajaseelan, Edward; Oliver, Allen G.; Rood, Jeffrey A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1274 - m1275
• a: 11.4351 ± 0.0004 Å
• b: 12.2267 ± 0.0004 Å
• c: 12.6198 ± 0.0004 Å
• α: 94.103 ± 0.002°
• β: 94.081 ± 0.002°
• γ: 97.591 ± 0.002°
• Cell volume: 1738.66 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes