Information card for entry 7004949

Structure parameters

• Common name: cyclooctadiene-(3,4,7,8-tetramethyl-1,10-phenanthroline,N,N')- iodo-iridium(i) chloromethane solvate
• Chemical name: cyclooctadiene-(3,4,7,8-tetramethyl-1,10-phenanthroline,N,N')-iodo-iridium(I) chloromethane solvate
• Formula: C25 H30 Cl2 I Ir N2
• Calculated formula: C25 H30 Cl2 I Ir N2
• SMILES: [Ir]1234(I)([n]5cc(c(c6c5c5[n]1cc(c(c5cc6)C)C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1.C(Cl)Cl
• Title of publication: Evaluation of the donor ability of phenanthrolines in iridium complexes by means of synchrotron radiation photoemission spectroscopy and DFT calculations.
• Authors of publication: Crotti, Corrado; Farnetti, Erica; Filipuzzi, Serena; Stener, Mauro; Zangrando, Ennio; Moras, Paolo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 1
• Pages of publication: 133 - 142
• a: 11.392 ± 0.003 Å
• b: 14.036 ± 0.003 Å
• c: 30.605 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4893.7 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No