Information card for entry 1520497

Structure parameters

• Common name: jwj279
• Formula: C30 H32.5 F6 N6 O10 S2 Zn
• Calculated formula: C30 H32.5 F6 N6 O10 S2 Zn
• SMILES: [Zn]1234([OH2])[n]5ccccc5C(C)(c5[n]1cccc5)c1[n]3c(ccc1)C(c1[n]4cccc1)(C)c1[n]2ccnc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O
• Title of publication: Bioinspired design of redox-active ligands for multielectron catalysis: effects of positioning pyrazine reservoirs on cobalt for electro- and photocatalytic generation of hydrogen from water
• Authors of publication: Jurss, Jonah W.; Khnayzer, Rony S.; Panetier, Julien A.; El Roz, Karim A.; Nichols, Eva M.; Head-Gordon, Martin; Long, Jeffrey R.; Castellano, Felix N.; Chang, Christopher J.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4954
• a: 11.0677 ± 0.0005 Å
• b: 13.3087 ± 0.0006 Å
• c: 13.5558 ± 0.0006 Å
• α: 71.591 ± 0.001°
• β: 78.668 ± 0.001°
• γ: 67.235 ± 0.001°
• Cell volume: 1740.65 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No