Information card for entry 1505157

Structure parameters

• Formula: C33 H36 Cl2 Ir2 Mo2 O10
• Calculated formula: C33 H36 Cl2 Ir2 Mo2 O10
• SMILES: [Ir]12345([Ir]6789([Mo]%10%11%12%13%141(C3=O)(C7=O)([cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[C]15(=[C]9%14([Mo]3579261(C4=O)(C8=O)[cH]1[cH]3[cH]5[cH]7[cH]91)CCCCCCO)CCCCCCO)(C#[O])C#[O])(C#[O])C#[O].ClCCl
• 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: 9.3573 ± 0.0001 Å
• b: 27.8567 ± 0.0003 Å
• c: 14.4282 ± 0.0002 Å
• α: 90°
• β: 98.634 ± 0.0006°
• γ: 90°
• Cell volume: 3718.28 ± 0.08 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections included in the refinement: 0.0325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No