Information card for entry 4071918

Structure parameters

• Formula: C22 H18 N4
• Calculated formula: C22 H18 N4
• SMILES: n1([C@@H]2C3c4ccccc4C(c4c3cccc4)[C@H]2n2ccnc2)ccnc1
• 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: 9.43 ± 0.0011 Å
• b: 9.3303 ± 0.0011 Å
• c: 9.6272 ± 0.0012 Å
• α: 90°
• β: 90.282 ± 0.002°
• γ: 90°
• Cell volume: 847.04 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No