Information card for entry 7155473

Structure parameters

• Formula: C16 H12 Cl N2 O2 Rh
• Calculated formula: C16 H12 Cl N2 O2 Rh
• SMILES: [Rh](Cl)(C#[O])(C#[O])=C1N2C(=C(N1C)c1ccccc1)C=CC=C2
• 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: 7.875 ± 0.002 Å
• b: 16.458 ± 0.004 Å
• c: 12.568 ± 0.003 Å
• α: 90°
• β: 100.553 ± 0.003°
• γ: 90°
• Cell volume: 1601.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No