Information card for entry 4321022

Structure parameters

• Formula: C22 H30 Cl2 Ir2 O4
• Calculated formula: C22 H30 Cl2 Ir2 O4
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ir]12345(OC2=[O][Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)OC2=[O]1)Cl)C)C)C)C)C
• Title of publication: Studies of the Synthesis and Thermochemistry of Coordinatively Unsaturated Chelate Complexes (η5-C5Me5)IrL2 (L2= TsNCH2CH2NTs, TsNCH2CO2, CO2CO2)
• Authors of publication: Douglas B. Grotjahn; H. Christine Lo; Jason Dinoso; Charles D. Adkins; Chunbang Li; Steven P. Nolan; John L. Hubbard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2493 - 2499
• a: 8.205 ± 0.002 Å
• b: 8.945 ± 0.004 Å
• c: 16.714 ± 0.006 Å
• α: 90°
• β: 94.22 ± 0.02°
• γ: 90°
• Cell volume: 1223.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.0811
• Goodness-of-fit parameter for all reflections: 0.783
• Goodness-of-fit parameter for significantly intense reflections: 0.716
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No