Information card for entry 7155474

Structure parameters

• Formula: C16 H7 Cl F5 N2 O2 Rh
• Calculated formula: C16 H7 Cl F5 N2 O2 Rh
• SMILES: [Rh](Cl)(C#[O])(C#[O])=C1N2C=CC=CC2=C(N1C)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Imidazo[1,5-a]pyridin-3-ylidenes as π-accepting carbene ligands: substituent effects on properties of N-heterocyclic carbenes.
• Authors of publication: Koto, Yuma; Shibahara, Fumitoshi; Murai, Toshiaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1810 - 1820
• a: 10.436 ± 0.003 Å
• b: 12 ± 0.003 Å
• c: 14.96 ± 0.004 Å
• α: 82.159 ± 0.008°
• β: 89.752 ± 0.009°
• γ: 66.314 ± 0.006°
• Cell volume: 1697 ± 0.8 ų
• Cell temperature: 123.2 K
• Ambient diffraction temperature: 123 ± 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: 0.0393
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No