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Information card for entry 2018261
Preview
| Coordinates | 2018261.cif |
|---|---|
| Structure factors | 2018261.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,4-dinitrobenzoic acid |
|---|---|
| Formula | C7 H4 N2 O6 |
| Calculated formula | C7 H4 N2 O6 |
| SMILES | C(=O)(c1cc(c(cc1)N(=O)=O)N(=O)=O)O |
| Title of publication | High-<i>Z</i>' and twinning behavior in 3,4-dinitrobenzoic acid |
| Authors of publication | Zeller, Matthias; Stouffer, Jake L.; Solomon, Virgil C.; Curtin, Larry S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o397 - o404 |
| a | 7.373 ± 0.006 Å |
| b | 13.06 ± 0.01 Å |
| c | 16.8 ± 0.012 Å |
| α | 89.633 ± 0.012° |
| β | 88.194 ± 0.012° |
| γ | 84.838 ± 0.011° |
| Cell volume | 1610 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0836 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1516 |
| Weighted residual factors for all reflections included in the refinement | 0.1644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018261.cif 2018261.hkl |
| 180851 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82. |
2018261.cif 2018261.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018261.cif 2018261.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018261.cif 2018261.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. | 2018261.cif 2018261.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018261.cif 2018261.hkl |
| 29347 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018261 via cif-deposit CGI script. |
2018261.cif |
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Users of the data should acknowledge the original authors of the
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