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Information card for entry 2228593
Preview
| Coordinates | 2228593.cif |
|---|---|
| Structure factors | 2228593.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide monohydrate |
|---|---|
| Formula | C25 H25 Br N2 O5 |
| Calculated formula | C25 H25 Br N2 O5 |
| SMILES | [Br-].c1n(c2c(cccc2)[n+]1Cc1ccc(cc1)C(=O)OC)Cc1ccc(cc1)C(=O)OC.O |
| Title of publication | 1,3-Bis[4-(methoxycarbonyl)benzyl]benzimidazolium bromide monohydrate |
| Authors of publication | Huang, Hua-Rong; Wen-Jiao, Guo; Du, Zhi-Yun; Fang, Yan-Xiong; Zhang, Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3064 |
| a | 13.604 ± 0.002 Å |
| b | 9.3537 ± 0.0016 Å |
| c | 18.962 ± 0.003 Å |
| α | 90° |
| β | 107.006 ± 0.003° |
| γ | 90° |
| Cell volume | 2307.4 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228593.cif 2228593.hkl |
| 181206 | 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 2/22/85. |
2228593.cif 2228593.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228593.cif 2228593.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228593.cif 2228593.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. | 2228593.cif 2228593.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228593.cif 2228593.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228593.cif 2228593.hkl |
| 5803 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228592, 2228593, 2228594, 2228595, 2228596, 2228597, 2228598, 2228599, 2228600, 2228601 via cif-deposit CGI script. |
2228593.cif |
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Users of the data should acknowledge the original authors of the
structural data.