Information card for entry 4309482

Structure parameters

• Formula: C52 H85 F3 Ir O4 P2 S3
• Calculated formula: C52 H69 F3 Ir O4 P2 S3
• SMILES: [Ir]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([S]=CS1)([OH2])[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.S(=O)(=O)([O-])C(F)(F)F.c1c(C)cccc1.c1c(C)cccc1
• Title of publication: Dynamics of a cis-Dihydrogen/Hydride Complex of Iridium
• Authors of publication: H. V. Nanishankar; Saikat Dutta; Munirathinam Nethaji; Balaji R. Jagirdar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6203 - 6210
• a: 14.486 ± 0.007 Å
• b: 14.576 ± 0.007 Å
• c: 16.653 ± 0.009 Å
• α: 84.049 ± 0.008°
• β: 67.3 ± 0.007°
• γ: 61.362 ± 0.007°
• Cell volume: 2833 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No