Information card for entry 4130710

Structure parameters

• Formula: C80.5 H86 Li N6 O4 Ti
• Calculated formula: C80.5 H86 Li N6 O4 Ti
• Title of publication: A Luminescent Zirconium(IV) Complex as a Molecular Photosensitizer for Visible Light Photoredox Catalysis.
• Authors of publication: Zhang, Yu; Petersen, Jeffrey L.; Milsmann, Carsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13115 - 13118
• a: 14.033 ± 0.001 Å
• b: 15.4827 ± 0.001 Å
• c: 18.3458 ± 0.0014 Å
• α: 66.7781 ± 0.0019°
• β: 68.3245 ± 0.0019°
• γ: 78.74 ± 0.002°
• Cell volume: 3398.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No