Information card for entry 4067234

Structure parameters

• Formula: C31 H32 Cl N7 O3 Ru
• Calculated formula: C31 H32 Cl N7 O3 Ru
• SMILES: [Ru]123(=C4NC=CN4C(C)C)(OC(=O)c4[n]1c1c([n]4C)cccc1)[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.[Cl-].OC
• Title of publication: [Ru(bpy)3]2+Analogues Containing an N-Heterocyclic Carbene Ligand
• Authors of publication: Ghattas, Wadih; Müller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 24
• Pages of publication: 6782
• a: 8.8547 ± 0.0003 Å
• b: 9.4221 ± 0.0003 Å
• c: 35.038 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2923.22 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No