Information card for entry 1549500

Structure parameters

• Chemical name: 1,10-phenanthrolinedithiino[2,3-b]quinoxaline-bis(phendiylpyridine)iridium(III)-hexafluorophosphate
• Formula: C42.5 H27 Cl F6 Ir N6 P S2
• Calculated formula: C42.5 H27 Cl F6 Ir N6 P S2
• 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: 22.4564 ± 0.0008 Å
• b: 13.5405 ± 0.0005 Å
• c: 25.1871 ± 0.0009 Å
• α: 90°
• β: 91.785 ± 0.002°
• γ: 90°
• Cell volume: 7654.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No