Information card for entry 4122782

Structure parameters

• Formula: C46 H56 F18 Ir2 N7 P3
• Calculated formula: C46 H56 F18 Ir2 N7 P3
• SMILES: [Ir]12345([NH]=C([Ir]6789%10([n]%11ccccc%11c%11[n]6cccc%11)[c]6([c]7(C)[c]8(C)[c]9(C)[c]%106C)C)C)([n]6ccccc6c6[n]1cccc6)[c]1([c]2(C)[c]3(C)[c]4(C)[c]51C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Photoswitchable hydride transfer from iridium to 1-methylnicotinamide rationalized by thermochemical cycles.
• Authors of publication: Barrett, Seth M.; Pitman, Catherine L.; Walden, Andrew G.; Miller, Alexander J. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14718 - 14721
• a: 25.1101 ± 0.0003 Å
• b: 11.0118 ± 0.0002 Å
• c: 19.2265 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5316.27 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No