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Information card for entry 2231913
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| Coordinates | 2231913.cif |
|---|---|
| Structure factors | 2231913.hkl |
| Original IUCr paper | HTML |
| Common name | 4,4'-Difluorobenzhydryl piperazinium picrate |
|---|---|
| Chemical name | 4-[bis(4-fluorophenyl)methyl]piperazin-1-ium 2,4,6-trinitrophenolate |
| Formula | C23 H21 F2 N5 O7 |
| Calculated formula | C23 H21 F2 N5 O7 |
| SMILES | Fc1ccc(C(N2CC[NH2+]CC2)c2ccc(F)cc2)cc1.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O |
| Title of publication | 4-[Bis(4-fluorophenyl)methyl]piperazin-1-ium picrate |
| Authors of publication | Betz, Richard; Gerber, Thomas; Hosten, Eric; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Narayana, Badiadka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2587 - o2588 |
| a | 8.9425 ± 0.0002 Å |
| b | 11.8286 ± 0.0002 Å |
| c | 23.0922 ± 0.0004 Å |
| α | 90° |
| β | 105.72 ± 0.001° |
| γ | 90° |
| Cell volume | 2351.27 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181241 (current) | 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 2/23/19. |
2231913.cif 2231913.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231913.cif 2231913.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231913.cif 2231913.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. | 2231913.cif 2231913.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231913.cif 2231913.hkl |
| 29192 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231913 via cif-deposit CGI script. |
2231913.cif |
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Users of the data should acknowledge the original authors of the
structural data.