Information card for entry 4060582

Structure parameters

• Formula: C35 H45 B Ir N7 O3
• Calculated formula: C35 H45 B Ir N7 O3
• SMILES: Cc1cc(C)[n]2[Ir]345(c6c(C(C(C(C)=[N]3c3ccc(cc3)OC)=C)=[O]4)cccc6)[n]3c(cc(C)[n]3[BH]([n]12)[n]1c(C)cc(C)[n]51)C.C(C)O
• 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: 9.707 ± 0.007 Å
• b: 26.84 ± 0.03 Å
• c: 14.283 ± 0.007 Å
• α: 90°
• β: 107.93 ± 0.02°
• γ: 90°
• Cell volume: 3540 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No