Information card for entry 4307463

Structure parameters

• Formula: C19 H25 F6 N4 O7 Rh S2
• Calculated formula: C19 H25 F6 N4 O7 Rh S2
• SMILES: [Rh]12345([OH2])([n]6n(ccc6)Cn6[n]1ccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, Reactivity, Spectroscopic Characterization, X-ray Structures, PGSE, and NOE NMR Studies of (η5-C5Me5)-Rhodium and -Iridium Derivatives Containing Bis(pyrazolyl)alkane Ligands
• Authors of publication: Claudio Pettinari; Riccardo Pettinari; Fabio Marchetti; Alceo Macchioni; Daniele Zuccaccia; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 896 - 906
• a: 18.292 ± 0.003 Å
• b: 10.294 ± 0.001 Å
• c: 14.626 ± 0.004 Å
• α: 90°
• β: 105.891 ± 0.017°
• γ: 90°
• Cell volume: 2648.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No