Information card for entry 7017948

Structure parameters

• Common name: AO-097
• Chemical name: katz19
• Formula: C77 H85 Ir4 O15 P
• Calculated formula: C77 H85 Ir4 O15 P
• SMILES: C([Ir]12(C#[O])(C#[O])[Ir]345(C#[O])(C#[O])C(=O)[Ir]614(C#[O])(C#[O])C(=O)[Ir]256(C3=O)(C#[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)#[O]
• 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: 14.911 ± 0.0007 Å
• b: 15.6376 ± 0.0007 Å
• c: 17.6075 ± 0.0008 Å
• α: 74.746 ± 0.002°
• β: 69.633 ± 0.002°
• γ: 80.528 ± 0.002°
• Cell volume: 3701.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No