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Information card for entry 2228947
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| Coordinates | 2228947.cif |
|---|---|
| Structure factors | 2228947.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Bis(2-nitrophenoxy)propan-2-ol |
|---|---|
| Formula | C15 H14 N2 O7 |
| Calculated formula | C15 H14 N2 O7 |
| SMILES | c1(ccccc1OCC(COc1c(cccc1)N(=O)=O)O)N(=O)=O |
| Title of publication | 1,3-Bis(2-nitrophenoxy)propan-2-ol |
| Authors of publication | Xiao, Zhi-You; Tang, Wen-Hua; Wang, Shao-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o357 |
| a | 7.287 ± 0.004 Å |
| b | 7.287 ± 0.004 Å |
| c | 28.158 ± 0.017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1495.2 ± 1.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| 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. |
2228947.cif 2228947.hkl |
| 181210 | 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 2/22/89. |
2228947.cif 2228947.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. |
2228947.cif 2228947.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228947.cif 2228947.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. | 2228947.cif 2228947.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228947.cif 2228947.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228947.cif 2228947.hkl |
| 11965 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228947 via cif-deposit CGI script. |
2228947.cif |
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Users of the data should acknowledge the original authors of the
structural data.