Information card for entry 4079550

Structure parameters

• Formula: C23 H20 Cl N6 O8 Rh
• Calculated formula: C23 H20 Cl N6 O8 Rh
• SMILES: [Rh]123(Cl)(=C4N(C=CN4c4c(N(=O)=O)cc(N(=O)=O)cc4)c4c(N(=O)=O)cc(N(=O)=O)cc4)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: N-Heterocyclic Carbenes with aN-2,4-Dinitrophenyl Substituent: Comparison with PPh3and IPr
• Authors of publication: Sato, Tetsuo; Hirose, Yoichi; Yoshioka, Daisuke; Oi, Shuichi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6995
• a: 17.649 ± 0.003 Å
• b: 7.1994 ± 0.001 Å
• c: 19.254 ± 0.003 Å
• α: 90°
• β: 97.42 ± 0.002°
• γ: 90°
• Cell volume: 2426 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No