Information card for entry 4310404

Structure parameters

• Formula: C49 H39 Cl2 Ir N2 O P2
• Calculated formula: C49 H36 Cl2 Ir N2 O P2
• SMILES: [Ir]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)Oc3c([N]1=Nc1c2cc(Cl)cc1)cc(C)cc3
• Title of publication: Iridium(III) Complexes Formed by O-H and/Or C-H Activation of 2-(Arylazo)phenols
• Authors of publication: Rama Acharyya; Falguni Basuli; Ren-Zhang Wang; Thomas C. W. Mak; Samaresh Bhattacharya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 704 - 711
• a: 25.44 ± 0.002 Å
• b: 20.054 ± 0.002 Å
• c: 19.425 ± 0.002 Å
• α: 90°
• β: 112.239 ± 0.003°
• γ: 90°
• Cell volume: 9172.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.155
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.2052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No