Information card for entry 4343969

Structure parameters

• Formula: C63 H71 Cl4 F3 Ir2 N4 O3 P2 S
• Calculated formula: C63 H71 Cl4 F3 Ir2 N4 O3 P2 S
• Title of publication: Structures, Electronics, and Reactivity of Strained Phosphazane Cages: A Combined Experimental and Computational Study.
• Authors of publication: Roth, Torsten; Vasilenko, Vladislav; Wadepohl, Hubert; Wright, Dominic S.; Gade, Lutz H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7636 - 7644
• a: 12.8852 ± 0.0003 Å
• b: 21.8018 ± 0.0005 Å
• c: 21.3323 ± 0.0005 Å
• α: 90°
• β: 90.932 ± 0.002°
• γ: 90°
• Cell volume: 5991.9 ± 0.2 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No