Information card for entry 1547991

Structure parameters

• Formula: C48 H40 Cl6 Ir P2
• Calculated formula: C48 H40 Cl6 Ir P2
• SMILES: [Ir](Cl)(Cl)(Cl)(Cl)([Cl-])[Cl-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.0669 ± 0.0009 Å
• b: 10.1893 ± 0.0009 Å
• c: 11.8996 ± 0.0011 Å
• α: 93.574 ± 0.003°
• β: 99.116 ± 0.003°
• γ: 115.451 ± 0.003°
• Cell volume: 1076.51 ± 0.17 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0128
• Residual factor for significantly intense reflections: 0.0127
• Weighted residual factors for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No