Information card for entry 2311279

Structure parameters

• Chemical name: <i>fac</i>-(Acetonitrile-κ<i>N</i>)trichlorido[(1,2,5,6-η)-cycloocta-1,5-diene]iridium(III)
• Formula: C10 H15 Cl3 Ir N
• Calculated formula: C10 H15 Cl3 Ir N
• SMILES: [Ir]123(Cl)(Cl)(Cl)([N]#CC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Serendipitous preparation of fac-(aceto-nitrile-κN)tri-chlorido-[(1,2,5,6-η)-cyclo-octa-1,5-diene]iridium(III).
• Authors of publication: Morris, David M.; Merola, Joseph S.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 4
• Pages of publication: 371 - 373
• a: 8.25131 ± 0.0001 Å
• b: 11.85605 ± 0.00014 Å
• c: 12.9415 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1266.04 ± 0.03 ų
• Cell temperature: 99.8 ± 0.4 K
• Ambient diffraction temperature: 99.8 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0368
• Weighted residual factors for all reflections included in the refinement: 0.0375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No