Information card for entry 4301666

Structure parameters

• Formula: C40 H54 B F3 I N9 O6 P2 Ru S
• Calculated formula: C40 H54 B F3 I N9 O6 P2 Ru S
• SMILES: C1[N+]2(CN3C[P]1(CN(C3CCOC)C2)[Ru]12([n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)([P](c1ccccc1)(c1ccccc1)c1ccccc1)I)C.C(F)(F)(F)S(=O)(=O)[O-].CO.CO
• Title of publication: Facile Modification of 1,3,5-Triaza-7-phosphatricyclo[3.3.1.13,7]decane Phosphanes Coordinated to Ruthenium(II)
• Authors of publication: Almudena García-Fernández; Josefina Díez; M. Pilar Gamasa; Elena Lastra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2471 - 2481
• a: 10.3449 ± 0.0003 Å
• b: 15.3597 ± 0.0004 Å
• c: 16.3835 ± 0.0004 Å
• α: 77.787 ± 0.002°
• β: 72.564 ± 0.002°
• γ: 72.63 ± 0.002°
• Cell volume: 2348.97 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No