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Information card for entry 2232912
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| Coordinates | 2232912.cif |
|---|---|
| Structure factors | 2232912.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,3'-Bis(3-methoxybenzyl)-1,1'-(ethane-1,2-diyl)diimidazolium dibromide dihydrate |
|---|---|
| Formula | C24 H32 Br2 N4 O4 |
| Calculated formula | C24 H32 Br2 N4 O4 |
| SMILES | c1n(cc[n+]1Cc1cccc(OC)c1)CCn1c[n+](cc1)Cc1cccc(OC)c1.O.[Br-].O.[Br-] |
| Title of publication | 3,3'-Bis(3-methoxybenzyl)-1,1'-(ethane-1,2-diyl)diimidazolium dibromide dihydrate |
| Authors of publication | Lee, Hon Man; Cheng, Pi-Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3464 |
| a | 8.5879 ± 0.0003 Å |
| b | 13.7822 ± 0.0006 Å |
| c | 11.0964 ± 0.0005 Å |
| α | 90° |
| β | 107.277 ± 0.002° |
| γ | 90° |
| Cell volume | 1254.11 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0573 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (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 2/23/29. |
2232912.cif 2232912.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. |
2232912.cif 2232912.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232912.cif 2232912.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. | 2232912.cif 2232912.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232912.cif 2232912.hkl |
| 31796 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232912 via cif-deposit CGI script. |
2232912.cif |
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Users of the data should acknowledge the original authors of the
structural data.