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Information card for entry 8102870
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| Coordinates | 8102870.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 1,3-di(benzyloxy)imidazolium bromide, C~17~H~17~BrN~2~O~2~ |
|---|---|
| Formula | C17 H17 Br N2 O2 |
| Calculated formula | C17 H17 Br N2 O2 |
| SMILES | [Br-].n1(OCc2ccccc2)cc[n+](OCc2ccccc2)c1 |
| Title of publication | Crystal structure of 1,3-di(benzyloxy)imidazolium bromide, [C17H17N2O2]Br |
| Authors of publication | Gerhard Laus; Volker Kahlenberg; Herwig Schottenberger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 4 |
| Pages of publication | 759 |
| a | 13.1672 ± 0.0003 Å |
| b | 14.5045 ± 0.0004 Å |
| c | 8.9452 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1708.39 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102870.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102870.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102870.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102870.cif |
| 13609 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102870 via cif-deposit CGI script. |
8102870.cif |
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Users of the data should acknowledge the original authors of the
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