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Information card for entry 2237223
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| Coordinates | 2237223.cif |
|---|---|
| Structure factors | 2237223.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>R</i>,<i>R</i>)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine |
|---|---|
| Formula | C16 H19 N5 O7 |
| Calculated formula | C16 H19 N5 O7 |
| SMILES | N1([C@H](CCC1)[C@@H]1N(CCC1)C(=O)C)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | (<i>R</i>,<i>R</i>)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine |
| Authors of publication | Eichstaedt, Katarzyna; Olszewska, Teresa; Gdaniec, Maria |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o144 - o145 |
| a | 8.1989 ± 0.0005 Å |
| b | 10.4442 ± 0.0006 Å |
| c | 20.8877 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1788.63 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0585 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237223.cif 2237223.hkl |
| 181294 | 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 2/23/72. |
2237223.cif 2237223.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2237223.cif 2237223.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237223.cif 2237223.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. | 2237223.cif 2237223.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237223.cif 2237223.hkl |
| 73447 | 2013-02-20 | cif/ Adding structures of 2237223 via cif-deposit CGI script. |
2237223.cif |
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Users of the data should acknowledge the original authors of the
structural data.