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Information card for entry 7238050
Preview
Coordinates | 7238050.cif |
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Original paper (by DOI) | HTML |
Formula | C76 H98 N16 O8 |
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Calculated formula | C76 H98 N16 O8 |
Title of publication | Theobromine and direct arylation: a sustainable and scalable solution to minimize aggregation caused quenching |
Authors of publication | Huang, Yunping; Liu, Yun; Sommerville, Parker J. W.; Kaminsky, Werner; Ginger, David S.; Luscombe, Christine K. |
Journal of publication | Green Chemistry |
Year of publication | 2019 |
a | 11.4759 ± 0.0007 Å |
b | 23.1694 ± 0.0015 Å |
c | 14.5016 ± 0.001 Å |
α | 90° |
β | 111.004 ± 0.003° |
γ | 90° |
Cell volume | 3599.6 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0784 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.1212 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
242692 (current) | 2019-11-26 | cif/ Adding structures of 7238048, 7238049, 7238050 via cif-deposit CGI script. |
7238050.cif |
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Users of the data should acknowledge the original authors of the
structural data.