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Information card for entry 2023199
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Coordinates | 2023199.cif |
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Original IUCr paper | HTML |
Chemical name | 2-Methyl-1,4-phenylene bis(3,5-dibromobenzoate) |
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Formula | C21 H12 Br4 O4 |
Calculated formula | C21 H12 Br4 O4 |
Title of publication | Crystal and molecular structure of 2-methyl-1,4-phenylene bis(3,5-dibromobenzoate) |
Authors of publication | Weeks, Nathan J.; Lauer, Moira K.; Balaich, Gary J.; Iacono, Scott T. |
Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
Year of publication | 2024 |
Journal volume | 80 |
Journal issue | 8 |
a | 3.8875 ± 0.0001 Å |
b | 9.3118 ± 0.0002 Å |
c | 14.7772 ± 0.0003 Å |
α | 104.228 ± 0.002° |
β | 93.211 ± 0.002° |
γ | 98.219 ± 0.002° |
Cell volume | 510.87 ± 0.02 Å3 |
Cell temperature | 100 ± 0.3 K |
Ambient diffraction temperature | 100 ± 0.3 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0194 |
Residual factor for significantly intense reflections | 0.0189 |
Weighted residual factors for significantly intense reflections | 0.0479 |
Weighted residual factors for all reflections included in the refinement | 0.0482 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
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293433 (current) | 2024-07-17 | cif/ Adding structures of 2023199 via cif-deposit CGI script. |
2023199.cif |
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