Information card for entry 7042573

Structure parameters

• Formula: C45.5 H23.5 Cl4.5 F18 Ir N4 P S2
• Calculated formula: C45.5 H23.5 Cl4.5 F18 Ir N4 P S2
• Title of publication: Bis-cyclometalated iridium complexes with electronically modified aryl isocyanide ancillary ligands.
• Authors of publication: Na, Hanah; Maity, Ayan; Teets, Thomas S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5008 - 5016
• a: 11.9997 ± 0.0009 Å
• b: 17.0768 ± 0.0014 Å
• c: 49.214 ± 0.004 Å
• α: 90°
• β: 94.2283 ± 0.001°
• γ: 90°
• Cell volume: 10057.3 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No