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Information card for entry 2239756
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| Coordinates | 2239756.cif |
|---|---|
| Structure factors | 2239756.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Amide Cyclophane |
|---|---|
| Chemical name | 8,18-Dithia-2,6-diaza-13(1,4)-piperidina-1(1,2),4(1,3),7(1,2)-tribenzenaoctadecaphane-10,15-diyne-3,6-dione |
| Formula | C32 H30 N4 O2 S2 |
| Calculated formula | C32 H30 N4 O2 S2 |
| Title of publication | An amide cyclophane |
| Authors of publication | Viswanathan, Vijayan; Thirunarayanan, Ayyavu; Rajakumar, Perumal; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o865 |
| a | 23.076 ± 0.0005 Å |
| b | 9.938 ± 0.0003 Å |
| c | 27.0341 ± 0.0007 Å |
| α | 90° |
| β | 108.428 ± 0.002° |
| γ | 90° |
| Cell volume | 5881.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0976 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2239756.cif 2239756.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239756.cif 2239756.hkl |
| 181316 | 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 2/23/97. |
2239756.cif 2239756.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. |
2239756.cif 2239756.hkl |
| 120007 | 2014-07-11 | cif/ hkl/ Adding structures of 2239756 via cif-deposit CGI script. |
2239756.cif 2239756.hkl |
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