Information card for entry 4065516

Structure parameters

• Formula: C25 H37 I2 N4 O P Ru
• Calculated formula: C25 H37 I2 N4 O P Ru
• SMILES: [Ru]12345(I)(I)([P]67[C@@H](N8CN(C6)CN(C7)C8)[C@@H](O)c6ccc(N(C)C)cc6)[c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C.[Ru]12345(I)(I)([P]67[C@H](N8CN(C6)CN(C7)C8)[C@H](O)c6ccc(N(C)C)cc6)[c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C
• Title of publication: Imidazolyl-PTA Derivatives as Water-Soluble (P,N) Ligands for Ruthenium-Catalyzed Hydrogenations
• Authors of publication: Krogstad, Donald A.; Guerriero, Antonella; Ienco, Andrea; Manca, Gabriele; Peruzzini, Maurizio; Reginato, Gianna; Gonsalvi, Luca
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6292
• a: 13.0001 ± 0.0007 Å
• b: 8.2073 ± 0.0004 Å
• c: 27.184 ± 0.003 Å
• α: 90°
• β: 101.501 ± 0.007°
• γ: 90°
• Cell volume: 2842.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1259
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No