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Information card for entry 2239509
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| Coordinates | 2239509.cif |
|---|---|
| Structure factors | 2239509.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Cyanonaphthalen-2-yl 4-hexylbenzoate |
|---|---|
| Formula | C24 H23 N O2 |
| Calculated formula | C24 H23 N O2 |
| SMILES | CCCCCCc1ccc(cc1)C(=O)Oc1ccc2c(c1)ccc(c2)C#N |
| Title of publication | 6-Cyanonaphthalen-2-yl 4-hexylbenzoate |
| Authors of publication | Rahman, Md. Lutfor; Srinivasa, H. T.; Mashitah, Mohd. Yusoff; Kwong, Huey Chong; Quah, Ching Kheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o620 |
| a | 14.4712 ± 0.0002 Å |
| b | 9.5592 ± 0.0002 Å |
| c | 29.5386 ± 0.0005 Å |
| α | 90° |
| β | 98.898 ± 0.001° |
| γ | 90° |
| Cell volume | 4036.99 ± 0.12 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0943 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.2349 |
| Weighted residual factors for all reflections included in the refinement | 0.2675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2239509.cif 2239509.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239509.cif 2239509.hkl |
| 181314 | 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 2/23/95. |
2239509.cif 2239509.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. |
2239509.cif 2239509.hkl |
| 112426 | 2014-05-01 | cif/ hkl/ Adding structures of 2239509 via cif-deposit CGI script. |
2239509.cif 2239509.hkl |
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