Information card for entry 2104423

Structure parameters

• Formula: C40 H42 Cl2 F24 N10 O3 P4 Ru2
• Calculated formula: C40 H42 Cl2 F24 N10 O3 P4 Ru2
• SMILES: [Ru](Cl)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)N=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: [Ru(py)~4~Cl(NO)](PF~6~)~2~·0.5H~2~O: a model system for structural determination and <i>ab initio</i> calculations of photo-induced linkage NO isomers
• Authors of publication: Cormary, Benoît; Malfant, Isabelle; Buron-Le Cointe, Marylize; Toupet, Loïc; Delley, Bernard; Schaniel, Dominik; Mockus, Nicholas; Woike, Theo; Fejfarová, Karla; Petříček, Václav; Dušek, Michal
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: 612 - 623
• a: 15.7016 ± 0.0004 Å
• b: 13.4512 ± 0.0004 Å
• c: 26.8147 ± 0.0007 Å
• α: 90°
• β: 92.436 ± 0.002°
• γ: 90°
• Cell volume: 5658.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0642
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0299
• Weighted residual factors for all reflections included in the refinement: 0.0315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No