Information card for entry 7129293

Structure parameters

• Formula: C34 H24 Cl2 N6 O9 Zn
• Calculated formula: C34 H24 Cl2 N6 O9 Zn
• SMILES: [Zn]12([OH2])([n]3c(ccc4nc5ccccc5cc34)c3[n]1cccc3)[n]1c(ccc3nc4ccccc4cc13)c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: An NAD±type earth-abundant metal complex enabling photo-driven alcohol oxidation
• Authors of publication: Ohtsu, Hideki; Takaoka, Mikio; Tezuka, Yosuke; Tsuge, Kiyoshi; Tanaka, Koji
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.5341 ± 0.0006 Å
• b: 12.5136 ± 0.0008 Å
• c: 15.6372 ± 0.0009 Å
• α: 102.988 ± 0.0015°
• β: 96.6921 ± 0.0017°
• γ: 91.0663 ± 0.0018°
• Cell volume: 1614.39 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.135
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No