Information card for entry 4074372

Structure parameters

• Formula: C21 H19 Ir N2 O4
• Calculated formula: C21 H19 Ir N2 O4
• SMILES: c1(c(c2c(cc(c3C=[N](c4ccccc4)[Ir](C#[O])(C#[O])n1c23)OC)OC)C)C
• Title of publication: Reactive Indolyl Complexes of Group 9 Metals
• Authors of publication: Ho, Joanne Hui Hui; Black, David St Clair; Messerle, Barbara Ann; Clegg, Jack Kay; Turner, Peter
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 5800
• a: 11.099 ± 0.002 Å
• b: 27.469 ± 0.006 Å
• c: 13.464 ± 0.003 Å
• α: 90°
• β: 111.39 ± 0.03°
• γ: 90°
• Cell volume: 3822.1 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No