Information card for entry 4515263

Structure parameters

• Formula: C38 H50 Ir N5 O11 P2
• Calculated formula: C38 H40 Ir N5 O11 P2
• SMILES: [Ir]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1ccc(cc21)CP(=O)([O-])O)[n]1ccccc1c1ccc(cc31)CP(=O)([O-])O.O.O.O.O.O.[NH2+](CC)CC
• Title of publication: Importance of the Molecular Orientation of an Iridium(III)-Heteroleptic Photosensitizer Immobilized on TiO2 Nanoparticles
• Authors of publication: Kobayashi, Atsushi; Watanabe, Shuhei; Yoshida, Masaki; Kato, Masako
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2018
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 2882
• a: 10.46 ± 0.003 Å
• b: 25.154 ± 0.007 Å
• c: 15.808 ± 0.004 Å
• α: 90°
• β: 98.373 ± 0.004°
• γ: 90°
• Cell volume: 4114.9 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No