Information card for entry 4338824

Structure parameters

• Chemical name: mer,cis-[tris(triethylphosphine)chlorido-2,5-bis(p-carbomethoxy-phenylethynyl)- cyclohexa[1',2':3,4]iridacyclopenta-2,4-diene]
• Formula: C46 H67 Cl Ir O4 P3
• Calculated formula: C46 H67 Cl Ir O4 P3
• Title of publication: Fluorescence in rhoda- and iridacyclopentadienes neglecting the spin-orbit coupling of the heavy atom: the ligand dominates.
• Authors of publication: Steffen, Andreas; Costuas, Karine; Boucekkine, Abdou; Thibault, Marie-Hélène; Beeby, Andrew; Batsanov, Andrei S.; Charaf-Eddin, Azzam; Jacquemin, Denis; Halet, Jean-François; Marder, Todd B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 7055 - 7069
• a: 10.657 ± 0.003 Å
• b: 12.944 ± 0.003 Å
• c: 17.831 ± 0.005 Å
• α: 91.51 ± 0.04°
• β: 99.28 ± 0.04°
• γ: 107.89 ± 0.04°
• Cell volume: 2302.6 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 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: 0.0607
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No