Information card for entry 1547989

Structure parameters

• Formula: C48 H44 F6 Ir O2 P2
• Calculated formula: C48 H44 F6 Ir O2 P2
• SMILES: [Ir](F)(F)(F)(F)([F-])[F-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O.O
• Title of publication: Iridates from the molecular side
• Authors of publication: Kasper S. Pedersen; Jesper Bendix; Alain Tressaud; Etienne Durand; Hogni Weihe; Zaher Salman; Thorbjorn J Morsing; Daniel N. Woodruff; Yanhua Lan; Wolfgang Wernsdorfer; Corine Mathoniere; Stergios Piligkos; Sophia I. Klokishner; Serghei Ostrovsky; Katharina Ollefs; Fabrice Wilhelm; Andrei Rogalev; Rodolphe Clerac
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 12195
• a: 9.98 ± 0.0004 Å
• b: 10.9599 ± 0.0004 Å
• c: 21.0009 ± 0.0008 Å
• α: 75.729 ± 0.001°
• β: 78.004 ± 0.001°
• γ: 71.392 ± 0.001°
• Cell volume: 2088.84 ± 0.14 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No