Information card for entry 4310415

Structure parameters

• Formula: C12 H12 N2
• Calculated formula: C12 H12 N2
• SMILES: c1(nccc(c1)C)c1cc(ccn1)C
• Title of publication: Carbonyl-Carboxylato-Ruthenium Complexes Incorporating Diimine Ligands and Unexpected Cyclometalation of Carboxylate Ligands
• Authors of publication: Pauline Pearson; Christopher M. Kepert; Glen B. Deacon; Leone Spiccia; Andrew C. Warden; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 683 - 691
• a: 11.9978 ± 0.0006 Å
• b: 10.7508 ± 0.0008 Å
• c: 7.4927 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 966.45 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections: 1.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.282
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No