Information card for entry 1562231

Structure parameters

• Formula: C35 H35 Cl2 F3 N8 O3 S Zn
• Calculated formula: C35 H35 Cl2 F3 N8 O3 S Zn
• Title of publication: The central role of the metal ion for photoactivity: Zn- <i>vs.</i> Ni-Mabiq.
• Authors of publication: Lauenstein, Raphael; Mader, Sophie L.; Derondeau, Henrieta; Esezobor, Oaikhena Z.; Block, Matthias; Römer, Armin J; Jandl, Christian; Riedle, Eberhard; Kaila, Ville R. I.; Hauer, Jürgen; Thyrhaug, Erling; Hess, Corinna R.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7521 - 7532
• a: 13.2525 ± 0.0009 Å
• b: 18.3533 ± 0.0012 Å
• c: 15.0527 ± 0.0009 Å
• α: 90°
• β: 96.635 ± 0.002°
• γ: 90°
• Cell volume: 3636.7 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No