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Information card for entry 2231679
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| Coordinates | 2231679.cif |
|---|---|
| Structure factors | 2231679.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Bromomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridozincate |
|---|---|
| Formula | C7 H15 Br Cl4 N2 Zn |
| Calculated formula | C7 H15 Br Cl4 N2 Zn |
| SMILES | [Zn](Cl)(Cl)([Cl-])[Cl-].BrC[N+]12CC[NH+](CC2)CC1 |
| Title of publication | 1-Bromomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridozincate |
| Authors of publication | Shi, Ping Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1297 |
| a | 10.253 ± 0.002 Å |
| b | 12.214 ± 0.002 Å |
| c | 11.147 ± 0.002 Å |
| α | 90° |
| β | 90.97 ± 0.03° |
| γ | 90° |
| Cell volume | 1395.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231679.cif 2231679.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. |
2231679.cif 2231679.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231679.cif 2231679.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. | 2231679.cif 2231679.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231679.cif 2231679.hkl |
| 27810 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231679 via cif-deposit CGI script. |
2231679.cif |
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Users of the data should acknowledge the original authors of the
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