Information card for entry 7114610

Structure parameters

• Formula: C30 H36 Cl N2 Rh
• Calculated formula: C30 H36 Cl N2 Rh
• SMILES: [Rh]123(Cl)(=C4N([C@H]5C6([C@H](N4c4ccccc4)CCC6)CCC5)c4ccccc4)[CH]4CC[CH]1=[CH]2CC[CH]3=4.[Rh]123(Cl)(=C4N([C@@H]5C6([C@@H](N4c4ccccc4)CCC6)CCC5)c4ccccc4)[CH]4CC[CH]1=[CH]2CC[CH]3=4
• Title of publication: Spiro-fused six-membered N-heterocyclic carbene: a new scaffold toward unique properties and activities
• Authors of publication: Bin-Miao Yang; Kai Xiang; Yong-Qiang Tu; Shi-Heng Zhang; Deng-Tao Yang; Shao-Hua Wang; Fu-Ming Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7163
• a: 11.1034 ± 0.0003 Å
• b: 19.4323 ± 0.0004 Å
• c: 13.1451 ± 0.0003 Å
• α: 90°
• β: 112.161 ± 0.003°
• γ: 90°
• Cell volume: 2626.73 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No