Information card for entry 7024883

Structure parameters

• Common name: tert-butyl-calix(4)arene(OPr)3(OCH2PPh2)-Ir4(CO)11
• Chemical name: tert-butyl-calix[4]arene(OPr)3(OCH2PPh2)-Ir4(CO)11
• 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: Patterned metal polyhedra using calixarenes as organizational scaffolds: Ir4-based cluster assemblies.
• Authors of publication: de Silva, Namal; Solovyov, Andrew; Katz, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2194 - 2197
• a: 14.9086 ± 0.0009 Å
• b: 15.6994 ± 0.0009 Å
• c: 17.5646 ± 0.001 Å
• α: 75.017 ± 0.001°
• β: 69.951 ± 0.001°
• γ: 80.237 ± 0.001°
• Cell volume: 3715.8 ± 0.4 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No