Information card for entry 1520498

Structure parameters

• Common name: jwj280
• Formula: C29 H27.5 Co F6 N7 O9.25 S2
• Calculated formula: C29 H27.5 Co F6 N7 O9.25 S2
• 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: 13.2461 ± 0.0004 Å
• b: 20.9848 ± 0.0006 Å
• c: 26.9609 ± 0.0008 Å
• α: 111.361 ± 0.001°
• β: 96.713 ± 0.001°
• γ: 94.455 ± 0.001°
• Cell volume: 6872.7 ± 0.4 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: 0.0741
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No