Information card for entry 4060581

Structure parameters

• Formula: C33 H38 B Cl3 Ir N7 O
• Calculated formula: C33 H38 B Cl3 Ir N7 O
• SMILES: [BH]12[n]3c(cc(C)[n]3[Ir]34(c5c(C(C(C(C)=[N]3c3ccc(cc3)Cl)=C)O4)cccc5)([n]3c(cc(C)[n]13)C)[n]1c(cc(C)[n]21)C)C.ClCCl
• Title of publication: Synthesis of η^4^:π^2^-Exocyclic-Diene Iridium(I) Complexes Derived from 1,3-Oxazolidin-2-ones and Their Transformation into Iridium(III) Derivatives by Reaction with a Phosphine and with Aldehydes
• Authors of publication: Salazar, Verónica; Suárez-Castillo, Oscar R.; Padilla, Rosa; Macías Pulido, Juan Carlos; Méndez-Rojas, Miguel Ángel; Tamariz, Joaquín; Benavides, Adriana
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 172 - 176
• a: 11.3259 ± 0.0012 Å
• b: 21.219 ± 0.002 Å
• c: 15.0905 ± 0.0016 Å
• α: 90°
• β: 100.147 ± 0.002°
• γ: 90°
• Cell volume: 3569.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No