Information card for entry 7117730

Structure parameters

• Chemical name: [(Bis(2-phenyl-pyridine))(1-Pyrazin-2-yl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine)]iridium(III) hexafluorophosphate dichloromethane
• Formula: C34 H33 Cl2 F6 Ir N7 P
• Calculated formula: C34 H33 Cl2 F6 Ir N7 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[n]2c(N3CCCN4CCC[N]1=C34)cncc2.ClCCl
• Title of publication: Blue-green emissive cationic iridium(III) complexes using partially saturated strongly-donating guanidyl-pyridine/-pyrazine ancillary ligands
• Authors of publication: Kamrul Hasan; Amlan K. Pal; Thomas Auvray; Eli Zysman-Colman; Garry S. Hanan
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14060
• a: 10.918 ± 0.0012 Å
• b: 16.0878 ± 0.0017 Å
• c: 39.16 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6878.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No