Information card for entry 4307627

Structure parameters

• Common name: [(PaPy3)Ru(Cl)](BF4).H2O
• Formula: C20 H22 B Cl F4 N5 O2 Ru
• Calculated formula: C20 H22 B Cl F4 N5 O2 Ru
• SMILES: [Ru]1234(Cl)[n]5ccccc5C(=O)N1CC[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1.O.[B](F)(F)(F)[F-]
• Title of publication: Ruthenium Nitrosyls Derived from Polypyridine Ligands with Carboxamide or Imine Nitrogen Donor(s): Isoelectronic Complexes with Different NO Photolability
• Authors of publication: Michael J. Rose; Apurba K. Patra; Eric A. Alcid; Marylin M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2328 - 2338
• a: 8.5012 ± 0.0011 Å
• b: 18.408 ± 0.002 Å
• c: 14.3838 ± 0.0017 Å
• α: 90°
• β: 95.476 ± 0.006°
• γ: 90°
• Cell volume: 2240.6 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No