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Information card for entry 2240193
Preview
| Coordinates | 2240193.cif |
|---|---|
| Structure factors | 2240193.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-{12-Methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0^2,7^.0^11,15^]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene}propandinitrile |
|---|---|
| Formula | C22 H12 N6 |
| Calculated formula | C22 H12 N6 |
| Title of publication | Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0^2,7^.0^11,15^]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Kashef, Hussein M. S.; Albayati, Mustafa R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1244 - o1245 |
| a | 35.968 ± 0.005 Å |
| b | 4.6483 ± 0.0006 Å |
| c | 26.596 ± 0.003 Å |
| α | 90° |
| β | 129.613 ± 0.0012° |
| γ | 90° |
| Cell volume | 3425.5 ± 0.8 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0941 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240193.cif 2240193.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240193.cif 2240193.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240193.cif 2240193.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240193.cif 2240193.hkl |
| 126955 | 2014-11-12 | cif/ hkl/ Adding structures of 2240193 via cif-deposit CGI script. |
2240193.cif 2240193.hkl |
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Users of the data should acknowledge the original authors of the
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