Information card for entry 4085567

Structure parameters

• Formula: C95 H58.88 Cl2.63 I Ir N
• Calculated formula: C95 H58.875 Cl2.625 I Ir N
• Title of publication: Coordination Complexes of Pentamethylcyclopentadienyl Iridium(III) Diiodide with Tin(II) Phthalocyanine and Pentamethylcyclopentadienyl Iridium(II) Halide with Fullerene C60‒Anions
• Authors of publication: Konarev, Dmitri V.; Troyanov, Sergey I.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 879
• a: 31.1347 ± 0.0011 Å
• b: 15.0786 ± 0.0005 Å
• c: 27.3801 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12854.1 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No