Information card for entry 7015610

Structure parameters

• Formula: C26 H41 Cl2 N3 O3 Ru
• Calculated formula: C26 H41 Cl2 N3 O3 Ru
• SMILES: [Ru]12345(Cl)(Cl)(=C6N(C(=CN6C(C)C)CC(NC(=O)C)C(=O)OCCCC)C)[cH]6[cH]1[c]2([cH]3[cH]4[c]56C(C)C)C
• Title of publication: Synthesis and catalytic activity of histidine-based NHC ruthenium complexes.
• Authors of publication: Monney, Angèle; Venkatachalam, Galmari; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2716 - 2719
• a: 11.1246 ± 0.0013 Å
• b: 10.9646 ± 0.0009 Å
• c: 24.403 ± 0.003 Å
• α: 90°
• β: 92.472 ± 0.01°
• γ: 90°
• Cell volume: 2973.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1867
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No