Information card for entry 7110277

Structure parameters

• Formula: C27 H37 Cl F36 Ir2 N4 O13 P6
• Calculated formula: C27 H35.5 Cl F36 Ir2 N4 O13 P6
• SMILES: [Ir]123([Ir]([P](N([P]1(OCC(F)(F)F)OCC(F)(F)F)C)(OCC(F)(F)F)OCC(F)(F)F)([P](N([P]2(OCC(F)(F)F)OCC(F)(F)F)C)(OCC(F)(F)F)OCC(F)(F)F)([P](NC)(OCC(F)(F)F)OCC(F)(F)F)[P](OCC(F)(F)F)(OCC(F)(F)F)O3)(Cl)[NH3]
• Title of publication: Water addition to a two-electron mixed-valence bimetallic center
• Authors of publication: Veige, Adam S.; Nocera, Daniel G.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 17
• Pages of publication: 1958 - 1959
• a: 12.3142 ± 0.0006 Å
• b: 13.3025 ± 0.0006 Å
• c: 38.718 ± 0.0018 Å
• α: 89.246 ± 0.001°
• β: 84.503 ± 0.001°
• γ: 65.721 ± 0.001°
• Cell volume: 5752.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No