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Information card for entry 2231887
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| Coordinates | 2231887.cif |
|---|---|
| Structure factors | 2231887.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Dinitrobisphenol A |
|---|---|
| Chemical name | 2,2'-dinitro-4,4'-(propane-2,2-diyl)diphenol |
| Formula | C15 H14 N2 O6 |
| Calculated formula | C15 H14 N2 O6 |
| SMILES | Oc1c(N(=O)=O)cc(cc1)C(c1cc(N(=O)=O)c(O)cc1)(C)C |
| Title of publication | 3,3'-Dinitrobisphenol A |
| Authors of publication | Babu, Sainath; Pathak, Chintan; Uppu, Satvika; Jones, Conrad; Fronczek, Frank R.; Uppu, Rao M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2556 - o2557 |
| a | 8.3989 ± 0.0005 Å |
| b | 12.5738 ± 0.0007 Å |
| c | 15.3757 ± 0.0009 Å |
| α | 66.967 ± 0.002° |
| β | 76.565 ± 0.002° |
| γ | 77.833 ± 0.002° |
| Cell volume | 1440.34 ± 0.15 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231887.cif 2231887.hkl |
| 181240 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/18. |
2231887.cif 2231887.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231887.cif 2231887.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231887.cif 2231887.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. | 2231887.cif 2231887.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231887.cif 2231887.hkl |
| 29140 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231887 via cif-deposit CGI script. |
2231887.cif |
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Users of the data should acknowledge the original authors of the
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