Information card for entry 4079820

Structure parameters

• Formula: C29 H35 B Cl2 Ir N7 O
• Calculated formula: C29 H35 B Cl2 Ir N7 O
• SMILES: [Ir]1234([n]5n(c(cc5C)C)[BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)=C1N(C=CC=C1)C(Oc1c3cccc1)C4.ClCCl
• Title of publication: Facile Oxygen Atom Insertion into Unactivated C(sp3)‒C(sp2) Single Bonds in Reactions of Iridium(III) Complexes with O2
• Authors of publication: Cristóbal, Crispín; Álvarez, Eleuterio; Paneque, Margarita; Poveda, Manuel L.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 714
• a: 8.3143 ± 0.0003 Å
• b: 11.8895 ± 0.0004 Å
• c: 16.8125 ± 0.0006 Å
• α: 96.725 ± 0.001°
• β: 98.574 ± 0.001°
• γ: 107.545 ± 0.002°
• Cell volume: 1543.62 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No