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Information card for entry 2018808
Preview
| Coordinates | 2018808.cif |
|---|---|
| Structure factors | 2018808.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7- yl)oxy]butyl}piperazin-1-ium); oxalate; oxalic acid |
|---|---|
| Formula | C50 H58 Cl4 N6 O12 |
| Calculated formula | C50 H58 Cl4 N6 O12 |
| SMILES | C1CN(CC[NH+]1CCCCOc1ccc2c(NC(=O)CC2)c1)c1c(c(ccc1)Cl)Cl.C(=O)(C(=O)O)O.C(=O)([O-])C(=O)[O-].C1CN(CC[NH+]1CCCCOc1cc2NC(=O)CCc2cc1)c1c(c(ccc1)Cl)Cl |
| Title of publication | Aripiprazole salts. III. Bis(aripiprazolium) oxalate‒oxalic acid (1/1) |
| Authors of publication | Freire, Eleonora; Polla, Griselda; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 186 - 190 |
| a | 7.9609 ± 0.0007 Å |
| b | 11.2732 ± 0.0009 Å |
| c | 15.8323 ± 0.0011 Å |
| α | 101.794 ± 0.006° |
| β | 95.41 ± 0.007° |
| γ | 109.767 ± 0.008° |
| Cell volume | 1288.2 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1373 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180857 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018808.cif 2018808.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018808.cif 2018808.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. | 2018808.cif 2018808.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2018808.cif 2018808.hkl |
| 75457 | 2013-03-09 | cif/ Adding structures of 2018808 via cif-deposit CGI script. |
2018808.cif |
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Users of the data should acknowledge the original authors of the
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