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Information card for entry 2232875
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| Coordinates | 2232875.cif |
|---|---|
| Structure factors | 2232875.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-4-{(<i>E</i>)-[1-Cyano-1-cyclohexyl-2-(1<i>H</i>-indol- 3-yl)ethyl]iminomethyl}benzonitrile |
|---|---|
| Formula | C25 H24 N4 |
| Calculated formula | C25 H24 N4 |
| SMILES | [nH]1c2ccccc2c(c1)CC(C#N)(C1CCCCC1)/N=C/c1ccc(cc1)C#N |
| Title of publication | <i>rac</i>-4-{(<i>E</i>)-[1-Cyano-1-cyclohexyl-2-(1<i>H</i>-indol-3-yl)ethyl]iminomethyl}benzonitrile |
| Authors of publication | Letessier, Julien; Schollmeyer, Dieter; Detert, Heiner; Opatz, Till |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3435 |
| a | 9.0755 ± 0.0006 Å |
| b | 10.4546 ± 0.0008 Å |
| c | 11.8246 ± 0.0008 Å |
| α | 92.958 ± 0.006° |
| β | 105.995 ± 0.005° |
| γ | 99.505 ± 0.006° |
| Cell volume | 1058.09 ± 0.13 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232875.cif 2232875.hkl |
| 181250 | 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 2/23/28. |
2232875.cif 2232875.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. |
2232875.cif 2232875.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232875.cif 2232875.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. | 2232875.cif 2232875.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232875.cif 2232875.hkl |
| 31757 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232875 via cif-deposit CGI script. |
2232875.cif |
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Users of the data should acknowledge the original authors of the
structural data.