Information card for entry 7017949

Structure parameters

• Common name: AO_050c
• Chemical name: katz16
• Formula: C210 H258 Cl9 Ir4 O21 P3
• Calculated formula: C210 H258 Cl9 Ir4 O21 P3
• SMILES: C(#[O])[Ir]12(C#[O])(C#[O])[Ir]345(C#[O])(C(=O)[Ir]614(C#[O])(C(=O)[Ir]256(C#[O])(C3=O)[P](c1ccccc1)(c1ccccc1)COc1c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)cc(c4)C(C)(C)C)OCCC)cc(c3)C(C)(C)C)OCCC)cc(c1)C(C)(C)C)OCCC)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)COc1c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)cc(c4)C(C)(C)C)OCCC)cc(c3)C(C)(C)C)OCCC)cc(c1)C(C)(C)C)OCCC)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)COc1c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)cc(c4)C(C)(C)C)OCCC)cc(c3)C(C)(C)C)OCCC)cc(c1)C(C)(C)C)OCCC)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Stabilization of coordinatively unsaturated Ir(4) clusters with bulky ligands: a comparative study of chemical and mechanical effects.
• Authors of publication: Okrut, Alexander; Gazit, Oz; Silva, Namal de; Nichiporuk, Rita; Solovyov, Andrew; Katz, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 7
• Pages of publication: 2091 - 2099
• a: 12.4374 ± 0.0003 Å
• b: 77.8314 ± 0.0017 Å
• c: 21.2377 ± 0.0005 Å
• α: 90°
• β: 99.614 ± 0.001°
• γ: 90°
• Cell volume: 20269.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No