Information card for entry 1552982

Structure parameters

• Chemical name: {Bis-(1-phenylpyrazole)}{4,4-dimethyl-2,2-dipyridylamine} iridium hexafluorophosphate
• Formula: C30 H27 F6 Ir N7 P
• Calculated formula: C30 H27 F6 Ir N7 P
• SMILES: [Ir]123([n]4ccc(cc4Nc4[n]1ccc(c4)C)C)([n]1n(c4c2cccc4)ccc1)[n]1n(c2c3cccc2)ccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium(iii) dipyridylamine complexes: synthesis, characterization and catalytic activities in photoredox reactions
• Authors of publication: Sauvageot, Elodie; Marion, Ronan; Sguerra, Fabien; Grimault, Adèle; Daniellou, Richard; Hamel, Matthieu; Gaillard, Sylvain; Renaud, Jean-Luc
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 639
• a: 9.3281 ± 0.0006 Å
• b: 15.4516 ± 0.001 Å
• c: 23.6282 ± 0.0017 Å
• α: 90°
• β: 92.742 ± 0.003°
• γ: 90°
• Cell volume: 3401.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No