Information card for entry 1520495

Structure parameters

• Common name: jwj273
• Formula: C36 H42 Co F6 N6 O11 S2
• Calculated formula: C36 H42 Co F6 N6 O11 S2
• SMILES: [Co]1234([OH2])[n]5ccccc5C(c5[n]2c(cnc5)C(c2[n]3cccc2)(C)c2[n]4cccc2)(C)c2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=C(C)C.O=C(C)C.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: 12.4657 ± 0.0011 Å
• b: 15.6171 ± 0.0014 Å
• c: 21.316 ± 0.0019 Å
• α: 90°
• β: 91.047 ± 0.001°
• γ: 90°
• Cell volume: 4149.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No