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Information card for entry 2241291
Preview
Coordinates | 2241291.cif |
---|---|
Structure factors | 2241291.hkl |
Original IUCr paper | HTML |
Chemical name | 4,4'-Dibromo-2',5'-dimethoxy-[1,1'-biphenyl]-2,5-dione |
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Formula | C14 H10 Br2 O4 |
Calculated formula | C14 H10 Br2 O4 |
SMILES | BrC1=CC(=O)C(=CC1=O)c1c(OC)cc(Br)c(OC)c1 |
Title of publication | Crystal structure of 4,4'-dibromo-2',5'-dimethoxy-[1,1'-biphenyl]-2,5-dione (BrHBQBr) |
Authors of publication | Meany, Joseph E.; Kelley, Steven P.; Metzger, Robert M.; Rogers, Robin D.; Woski, Stephen A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | 1454 - 1456 |
a | 7.0909 ± 0.0006 Å |
b | 9.212 ± 0.0008 Å |
c | 10.7056 ± 0.001 Å |
α | 90.989 ± 0.003° |
β | 97.098 ± 0.003° |
γ | 101.909 ± 0.003° |
Cell volume | 678.35 ± 0.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 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 | 0.0533 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.1376 |
Weighted residual factors for all reflections included in the refinement | 0.1481 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241291.cif 2241291.hkl |
170172 | 2015-11-07 | cif/ hkl/ Adding structures of 2241291 via cif-deposit CGI script. |
2241291.cif 2241291.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.