Information card for entry 4314351

Structure parameters

• Formula: C12 H8 Cl N3 O5 Ru
• Calculated formula: C12 H8 Cl N3 O5 Ru
• SMILES: [Ru]12(Cl)(OC(=O)c3[n]1cccc3)(OC(=O)c1[n]2cccc1)N=O
• Title of publication: Regulation of Geometry around the Ruthenium Center of Bis(2-pyridinecarboxylato) Complexes by the Nitrosyl Moiety: Syntheses, Structures, and Theoretical Studies
• Authors of publication: Toshiyuki Hirano; Takao Oi; Hirotaka Nagao; Keiji Morokuma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6575 - 6583
• a: 10.01 ± 0.001 Å
• b: 13.28 ± 0.001 Å
• c: 11.335 ± 0.001 Å
• α: 90°
• β: 113.45 ± 0.01°
• γ: 90°
• Cell volume: 1382.3 ± 0.2 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No