Information card for entry 1516924

Structure parameters

• Formula: C28 H34 Cl2 N2 Ru
• Calculated formula: C28 H34 Cl2 N2 Ru
• SMILES: [Ru]12345(Cl)(Cl)([N]6c7c(cccc7)CN(Cc7c(C)cc(cc7C)C)C=6)[cH]6[c]5([cH]3[cH]4[c]1(C(C)C)[cH]26)C
• Title of publication: Ru(II)-arene complexes with N-substituted 3,4-dihydroquinazoline ligands and catalytic activity for transfer hydrogenation reaction
• Authors of publication: Deniz Mercan; Engin Cetinkaya; Ertan Sahin
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 74 - 81
• a: 7.3631 ± 0.0001 Å
• b: 13.5745 ± 0.0004 Å
• c: 13.7274 ± 0.0002 Å
• α: 87.4473 ± 0.0048°
• β: 74.6508 ± 0.0039°
• γ: 86.9204 ± 0.0054°
• Cell volume: 1320.55 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No