Information card for entry 4068210

Structure parameters

• Formula: C58 H82 Cl2 N4 O P4 Rh2
• Calculated formula: C58 H82 Cl2 N4 O P4 Rh2
• SMILES: C1CN2C3=[Rh]([P](c4c(cccc4)N13)(C(C)C)C(C)C)([P](c1c2cccc1)(C(C)C)C(C)C)Cl.C1CCCO1
• Title of publication: Thermal Rearrangement via P‒C Bond Cleavage of a Tridentate Diphosphine‒N-Heterocyclic Carbene Ligand System Coordinated to Rhodium
• Authors of publication: Shaw, Bryan K.; Patrick, Brian O.; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 783
• a: 9.719 ± 0.005 Å
• b: 13.992 ± 0.005 Å
• c: 27.007 ± 0.005 Å
• α: 101.256 ± 0.005°
• β: 90.339 ± 0.005°
• γ: 101.124 ± 0.005°
• Cell volume: 3531 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No