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Information card for entry 2230317
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| Coordinates | 2230317.cif |
|---|---|
| Structure factors | 2230317.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one |
|---|---|
| Formula | C26 H21 Cl2 N O |
| Calculated formula | C26 H21 Cl2 N O |
| SMILES | Clc1ccc(cc1)/C=C1\CN(Cc2ccccc2)C/C(=C\c2ccc(cc2)Cl)C1=O |
| Title of publication | 1-Benzyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one |
| Authors of publication | Nesterov, Volodymyr V.; Sarkisov, Sergey S.; Shulaev, Vladimir; Nesterov, Vladimir N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1505 - o1506 |
| a | 12.504 ± 0.002 Å |
| b | 13.414 ± 0.004 Å |
| c | 14.763 ± 0.002 Å |
| α | 102.736 ± 0.003° |
| β | 111.676 ± 0.002° |
| γ | 104.066 ± 0.003° |
| Cell volume | 2095.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (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 2/23/03. |
2230317.cif 2230317.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. |
2230317.cif 2230317.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230317.cif 2230317.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. | 2230317.cif 2230317.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230317.cif 2230317.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230317.cif 2230317.hkl |
| 22292 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230317 via cif-deposit CGI script. |
2230317.cif |
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Users of the data should acknowledge the original authors of the
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