Information card for entry 4314350

Structure parameters

• Formula: C14 H24 Cl3 N3 O3 Ru
• Calculated formula: C14 H24 Cl3 N3 O3 Ru
• SMILES: [Ru]1(Cl)(Cl)(Cl)(OC(=O)c2[n]1cccc2)N=O.[N+](CC)(CC)(CC)CC
• 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: 7.631 ± 0.001 Å
• b: 9.669 ± 0.001 Å
• c: 13.627 ± 0.001 Å
• α: 83.05 ± 0.02°
• β: 82.23 ± 0.01°
• γ: 81.94 ± 0.01°
• Cell volume: 981.03 ± 0.19 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No