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Information card for entry 2235978
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| Coordinates | 2235978.cif |
|---|---|
| Structure factors | 2235978.hkl |
| Original IUCr paper | HTML |
| Common name | 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate |
|---|---|
| Chemical name | 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium 2,4,6-trinitrophenolate monohydrate |
| Formula | C23 H24 Cl N5 O8 |
| Calculated formula | C23 H24 Cl N5 O8 |
| SMILES | c1(ccc(cc1)C(c1ccccc1)N1CC[NH2+]CC1)Cl.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O |
| Title of publication | 4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-ium picrate monohydrate |
| Authors of publication | Song, Yanxi; Chidan Kumar, C. S.; Chandraju, S.; Naveen, S.; Li, Hongqi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2486 |
| a | 21.144 ± 0.002 Å |
| b | 8.2997 ± 0.0008 Å |
| c | 28.528 ± 0.003 Å |
| α | 90° |
| β | 93.029 ± 0.001° |
| γ | 90° |
| Cell volume | 4999.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0827 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (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 2/23/59. |
2235978.cif 2235978.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. |
2235978.cif 2235978.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235978.cif 2235978.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. | 2235978.cif 2235978.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235978.cif 2235978.hkl |
| 66064 | 2012-09-06 | cif/ Adding structures of 2235978 via cif-deposit CGI script. |
2235978.cif |
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Users of the data should acknowledge the original authors of the
structural data.