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Information card for entry 2234282
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| Coordinates | 2234282.cif |
|---|---|
| Structure factors | 2234282.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(6-methoxy-1-methyl-2,3,4,9-tetrahydro-1<i>H</i>-β-carbolin-2-ium) tetrachloridozincate(II) dihydrate |
|---|---|
| Formula | C26 H38 Cl4 N4 O4 Zn |
| Calculated formula | C26 H38 Cl4 N4 O4 Zn |
| SMILES | [Zn](Cl)(Cl)([Cl-])[Cl-].O(c1ccc2[nH]c3c(c2c1)CC[NH2+]C3C)C.O(c1ccc2[nH]c3c(c2c1)CC[NH2+]C3C)C.O.O |
| Title of publication | Bis(6-methoxy-1-methyl-2,3,4,9-tetrahydro-1<i>H</i>-β-carbolin-2-ium) tetrachloridozincate(II) dihydrate |
| Authors of publication | Goh, Teik Beng; Mordi, Mohd Nizam; Mansor, Sharif Mahsufi; Rosli, Mohd Mustaqim; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | m464 - m465 |
| a | 7.3319 ± 0.0001 Å |
| b | 18.5135 ± 0.0003 Å |
| c | 22.0578 ± 0.0003 Å |
| α | 90° |
| β | 91.516 ± 0.001° |
| γ | 90° |
| Cell volume | 2993.06 ± 0.08 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234282.cif 2234282.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. |
2234282.cif 2234282.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2234282.cif 2234282.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234282.cif 2234282.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. | 2234282.cif 2234282.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234282.cif 2234282.hkl |
| 55549 | 2012-05-05 | cif/ Adding structures of 2234282 via cif-deposit CGI script. |
2234282.cif |
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Users of the data should acknowledge the original authors of the
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