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Information card for entry 2227123
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| Coordinates | 2227123.cif |
|---|---|
| Structure factors | 2227123.hkl |
| Original IUCr paper | HTML |
| Common name | Opipramol dipicrate |
|---|---|
| Chemical name | 1-[3-(5<i>H</i>-dibenz[<i>b</i>,<i>f</i>]azepin-5-yl)propyl]-4-(2- hydroxyethyl)piperazine-1,4-diium bis(2,4,6-trinitrophrenolate) |
| Formula | C35 H35 N9 O15 |
| Calculated formula | C35 H35 N9 O15 |
| SMILES | [NH+]1(CCO)CC[NH+](CC1)CCCN1c2ccccc2C=Cc2ccccc12.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].N(=O)(=O)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O |
| Title of publication | Opipramol dipicrate |
| Authors of publication | Jasinski, Jerry P.; Pek, Albert E.; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o1979 - o1980 |
| a | 7.3838 ± 0.0008 Å |
| b | 12.04 ± 0.0013 Å |
| c | 22.074 ± 0.002 Å |
| α | 74.821 ± 0.001° |
| β | 84.355 ± 0.002° |
| γ | 73.866 ± 0.002° |
| Cell volume | 1818.6 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181192 (current) | 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 2/22/71. |
2227123.cif 2227123.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2227123.cif 2227123.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227123.cif 2227123.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. | 2227123.cif 2227123.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227123.cif 2227123.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227123.cif 2227123.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227123.cif |
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Users of the data should acknowledge the original authors of the
structural data.