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Information card for entry 2226982
Preview
Coordinates | 2226982.cif |
---|---|
Structure factors | 2226982.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 1,5-Dichloro-4,8-dinitroanthraquinone |
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Formula | C14 H4 Cl2 N2 O6 |
Calculated formula | C14 H4 Cl2 N2 O6 |
SMILES | Clc1ccc(N(=O)=O)c2C(=O)c3c(Cl)ccc(N(=O)=O)c3C(=O)c12 |
Title of publication | 1,5-Dichloro-4,8-dinitroanthraquinone |
Authors of publication | Armaghan, Mahsa; Amini, Mostafa M.; Ng, Seik Weng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 8 |
Pages of publication | o2130 |
a | 5.9596 ± 0.0006 Å |
b | 11.3897 ± 0.0011 Å |
c | 9.8667 ± 0.0009 Å |
α | 90° |
β | 93.519 ± 0.001° |
γ | 90° |
Cell volume | 668.47 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0409 |
Residual factor for significantly intense reflections | 0.0366 |
Weighted residual factors for significantly intense reflections | 0.0907 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226982.cif 2226982.hkl |
181190 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/69. |
2226982.cif 2226982.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226982.cif 2226982.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226982.cif 2226982.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226982.cif 2226982.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226982.cif 2226982.hkl |
1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226982.cif 2226982.hkl |
1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226982.cif |
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Users of the data should acknowledge the original authors of the
structural data.