Information card for entry 4088961

Structure parameters

• Formula: C34 H42 Cl4 Ir2
• Calculated formula: C34 H42 Cl4 Ir2
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ir]12345([Cl][Ir]2345([c]6([c]5([c]4([c]3([c]26C)C)C)CCc2ccccc2)C)([Cl]1)Cl)Cl)C)C)C)CCc1ccccc1)C
• Title of publication: Rapid Access to Derivatized, Dimeric, Ring-Substituted Dichloro(cyclopentadienyl)rhodium(III) and Iridium(III) Complexes
• Authors of publication: Brown, Loren C.; Ressegue, Emily; Merola, Joseph S.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 24
• Pages of publication: 4014
• a: 8.24614 ± 0.00013 Å
• b: 14.78789 ± 0.00019 Å
• c: 14.1153 ± 0.0002 Å
• α: 90°
• β: 105.581 ± 0.0017°
• γ: 90°
• Cell volume: 1658.01 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0327
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No