Information card for entry 4074116

Structure parameters

• Formula: C64 H60 Au3 B9 Cl2 Ir O2 P3
• Calculated formula: C64 H60 Au3 B9 Cl2 Ir O2 P3
• SMILES: [Ir]123456([C]78([BH]9%102[BH]2%115[B]5%12%13%141[BH]1%154([BH]437[BH]389[BH]7%154[BH]251[BH]%10%1137)[Au]1%13([Au]6%12([P](c2ccccc2)(c2ccccc2)c2ccccc2)[Au]%141[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O].C(Cl)Cl
• Title of publication: Construction of Metal Butterflies on a Metallacarborane Scaffold. 2. Synthesis and Structures of Hetero-tri- and -tetrametallic Clusters
• Authors of publication: McGrath, Thomas D.; Du, Shaowu; Hodson, Bruce E.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4452
• a: 12.7502 ± 0.0005 Å
• b: 13.0291 ± 0.0005 Å
• c: 20.5822 ± 0.0009 Å
• α: 89.977 ± 0.002°
• β: 78.276 ± 0.002°
• γ: 83.68 ± 0.002°
• Cell volume: 3326.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No