Information card for entry 4130708

Structure parameters

• Formula: C62 H58 N6 O2 Ti
• Calculated formula: C58 H50 N6 O 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: 26.125 ± 0.002 Å
• b: 13.1556 ± 0.001 Å
• c: 15.3654 ± 0.0012 Å
• α: 90°
• β: 108.347 ± 0.003°
• γ: 90°
• Cell volume: 5012.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No