Information card for entry 7112122

Structure parameters

• Formula: C55.25 H45.25 Cl4.75 N8 Rh
• Calculated formula: C54 H44 Cl N8 Rh
• SMILES: c12=C(c3[n]4[Rh]56(n1c(=C(c1ccccc1)c1[n]6c(=C(c6ccccc6)c6n5c(cc6)C(=c4cc3)c3ccccc3)cc1)cc2)(=C1N(C=CN1C)C)=C1N(C=CN1C)C)c1ccccc1.[Cl-]
• Title of publication: Springloaded porphyrin NHC hybrid rhodium(III) complexes: carbene dissociation and oxidation catalysis
• Authors of publication: Juan Olguin; Helge Muller-Bunz; Martin Albrecht
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3488
• a: 15.1167 ± 0.0002 Å
• b: 19.9147 ± 0.0002 Å
• c: 17.2364 ± 0.0002 Å
• α: 90°
• β: 90.679 ± 0.001°
• γ: 90°
• Cell volume: 5188.56 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No