Information card for entry 1549499

Structure parameters

• Chemical name: 5,6-Dibromido-1,10-phenanthroline-bis(phendiylpyridine)iridium(III)-hexafluorophosphate
• Formula: C37 H27 Br2 Cl2 F6 Ir N5 P
• Calculated formula: C34 H22 Br2 F6 Ir N4 P
• SMILES: [Ir]123([n]4c5c6[n]1cccc6c(Br)c(Br)c5ccc4)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: 1,10-Phenanthroline-dithiine iridium and ruthenium complexes: synthesis, characterization and photocatalytic dihydrogen evolution.
• Authors of publication: Erdmann, E.; Villinger, A.; König, B; Seidel, W. W.
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2018
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1056 - 1067
• a: 14.2183 ± 0.001 Å
• b: 13.7802 ± 0.0009 Å
• c: 19.1871 ± 0.0012 Å
• α: 90°
• β: 97.389 ± 0.002°
• γ: 90°
• Cell volume: 3728.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No