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Information card for entry 1520494
Preview
Coordinates | 1520494.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | jwj284 |
---|---|
Formula | C29 H35 F6 N7 O12 S2 Zn |
Calculated formula | C29 H35 F6 N7 O12 S2 Zn |
SMILES | [Zn]1234([OH2])[n]5ccccc5C(C)(c5[n]1cccc5)c1[n]2c(ccc1)C(c1[n]4ccnc1)(c1[n]3ccnc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.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 | 13.0156 ± 0.0007 Å |
b | 12.7488 ± 0.0007 Å |
c | 22.3963 ± 0.0012 Å |
α | 90° |
β | 92.294 ± 0.001° |
γ | 90° |
Cell volume | 3713.3 ± 0.3 Å3 |
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 | 0.0417 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.1066 |
Weighted residual factors for all reflections included in the refinement | 0.1081 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1520494.html
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