Information card for entry 4130711

Structure parameters

• Formula: C28 H25 Cl2 N3
• Calculated formula: C28 H25 Cl2 N3
• SMILES: [nH]1c(cc(c1c1nc(ccc1)c1[nH]c(cc1c1ccccc1)C)c1ccccc1)C.C(Cl)Cl
• 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: 15.2333 ± 0.0006 Å
• b: 21.899 ± 0.0009 Å
• c: 15.621 ± 0.0008 Å
• α: 90°
• β: 113.682 ± 0.0013°
• γ: 90°
• Cell volume: 4772.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0758
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No