Information card for entry 4130709

Structure parameters

• Formula: C58.5 H52 Cl4 N6 Zr
• Calculated formula: C55 H44 Cl2 N6 Zr
• SMILES: [Zr]1234(n5c(cc(c5c5[n]1c(ccc5)c1n2c(cc1c1ccccc1)C)c1ccccc1)C)n1c(cc(c1c1[n]3c(ccc1)c1n4c(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: 13.9916 ± 0.0008 Å
• b: 14.6671 ± 0.0008 Å
• c: 15.0683 ± 0.0009 Å
• α: 67.0258 ± 0.0014°
• β: 64.2263 ± 0.0015°
• γ: 80.3251 ± 0.0015°
• Cell volume: 2563.8 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No