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Information card for entry 2238554
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| Coordinates | 2238554.cif |
|---|---|
| Structure factors | 2238554.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium] dibromide ethanol monosolvate monohydrate |
|---|---|
| Formula | C35 H58 Br2 N4 O2 |
| Calculated formula | C35 H58 Br2 N4 O2 |
| SMILES | [Br-].[Br-].OCC.O.N1(CCC[N+](=C1)CN1CCC[N+](=C1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | 1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium] dibromide ethanol monosolvate monohydrate |
| Authors of publication | Bian, Huanyu; Yang, Liangru; Yuan, Jinwei; Mao, Pu; Xiao, Yongmei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1377 - o1378 |
| a | 13.6267 ± 0.0004 Å |
| b | 10.3769 ± 0.0002 Å |
| c | 26.9387 ± 0.0006 Å |
| α | 90° |
| β | 91.361 ± 0.002° |
| γ | 90° |
| Cell volume | 3808.14 ± 0.16 Å3 |
| Cell temperature | 291.15 K |
| Ambient diffraction temperature | 291.15 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 | 0.0797 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238554.cif 2238554.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. |
2238554.cif 2238554.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238554.cif 2238554.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238554.cif 2238554.hkl |
| 88696 | 2013-10-02 | cif/ Adding structures of 2238554 via cif-deposit CGI script. |
2238554.cif |
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