Information card for entry 4073796

Structure parameters

• Formula: C42 H38 F3 N4 O3 Rh S
• Calculated formula: C42 H38 F3 N4 O3 Rh S
• SMILES: [Rh]1234(=C5N(C)c6ccccc6N5C[C@@H]5[C@@H](CN6C=1N(c1c6cccc1)C)C1c6c(C5c5c1cccc5)cccc6)[CH]1C5CC([CH]2=1)[CH]3=[CH]45.S(=O)(=O)([O-])C(F)(F)F.[Rh]1234(=C5N(C)c6ccccc6N5C[C@H]5[C@H](CN6C=1N(c1c6cccc1)C)C1c6c(C5c5c1cccc5)cccc6)[CH]1C5CC([CH]2=1)[CH]3=[CH]45.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Mono- and Bimetallic Rhodium(I) Complexes Supported by NewC2-Symmetric Bis-N-heterocyclic Carbene Ligands: Metalation via CC Bond Cleavage under Mild Conditions
• Authors of publication: Jeletic, Matthew S.; Ghiviriga, Ion; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5267
• a: 11.5228 ± 0.0002 Å
• b: 18.4367 ± 0.0016 Å
• c: 17.3807 ± 0.0015 Å
• α: 90°
• β: 101.95 ± 0.02°
• γ: 90°
• Cell volume: 3612.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No