Information card for entry 4071917

Structure parameters

• Formula: C33.5 H25.5 Cl12.5 N4
• Calculated formula: C30 H24 Cl2 N4
• SMILES: [Cl-].[nH+]1cn([C@@H]2C3c4ccccc4C(c4c3cccc4)[C@H]2n2c[nH+]c3ccccc23)c2c1cccc2.[Cl-]
• Title of publication: New Constrained-Geometry C2-Symmetric Di-N-heterocyclic Carbene Ligands and Their Mono- and Dinuclear Rhodium(I) Complexes: Design, Synthesis, and Structural Analysis
• Authors of publication: Lowry, Roxy J.; Veige, Melanie K.; Clément, Olivier; Abboud, Khalil A.; Ghiviriga, Ion; Veige, Adam S.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5184 - 5195
• a: 39.343 ± 0.005 Å
• b: 11.5742 ± 0.0016 Å
• c: 20.189 ± 0.003 Å
• α: 90°
• β: 111.91 ± 0.003°
• γ: 90°
• Cell volume: 8529 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No