Information card for entry 4346997

Structure parameters

• Formula: C20 H21 Cl F12 N5 O1.5 P2 Ru
• Calculated formula: C20 H21 Cl F12 N5 O1.5 P2 Ru
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Ru](Cl)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[O]=[N].O
• Title of publication: Two-Step Photon Absorption Driving the Chemical Reaction in the Model Ruthenium Nitrosyl System [Ru(py)4Cl(NO)](PF6)2·(1)/2H2O.
• Authors of publication: Khadeeva, Liya; Kaszub, Wawrzyniec; Lorenc, Maciej; Malfant, Isabelle; Buron-Le Cointe, Marylise
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4117 - 4123
• a: 15.7599 ± 0.0003 Å
• b: 13.4123 ± 0.0002 Å
• c: 26.7927 ± 0.0004 Å
• α: 90°
• β: 92.576 ± 0.001°
• γ: 90°
• Cell volume: 5657.62 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No