Information card for entry 1505158

Structure parameters

• Formula: C42.5 H56 Cl Ir2 Mo2 N2 O12.5
• Calculated formula: C42.5 H55 Cl Ir2 Mo2 N2 O12.5
• SMILES: [Ir]12345([Ir]6789([Mo]%10%11%12%13%141(C3=O)(C7=O)([cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[C]15(=[C]9%14([Mo]3579261(C4=O)(C8=O)[cH]1[cH]3[cH]5[cH]7[cH]91)CCCCCCOC(=O)NCCCC)CCCCCCOC(=O)NCCCC)(C#[O])C#[O])(C#[O])C#[O].ClCCl.O
• Title of publication: Mixed-Metal Cluster Chemistry. 30.1Syntheses and Optical Limiting Properties of Cluster-Containing Oligo- and Polyurethanes
• Authors of publication: Randles, Michael D.; Lucas, Nigel T.; Cifuentes, Marie P.; Humphrey, Mark G.; Smith, Matthew K.; Willis, Anthony C.; Samoc, Marek
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 22
• Pages of publication: 7807
• a: 9.2483 ± 0.0002 Å
• b: 14.1908 ± 0.0004 Å
• c: 37.5723 ± 0.001 Å
• α: 90°
• β: 90.836 ± 0.0014°
• γ: 90°
• Cell volume: 4930.5 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No