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Information card for entry 1549341
Preview
| Coordinates | 1549341.cif |
|---|---|
| Structure factors | 1549341.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate |
|---|---|
| Formula | C56 H50 N2 |
| Calculated formula | C56 H50 N2 |
| SMILES | C1(=C2C(=C(C1)c1ccccc1)[C@H]1C(=C[C@@]([C@H]2c2cc(cc(c2)C)C)(/C1=C/c1cc(cc(c1)C)C)c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N.C1(=C2C(=C(C1)c1ccccc1)[C@@H]1C(=C[C@]([C@@H]2c2cc(cc(c2)C)C)(/C1=C/c1cc(cc(c1)C)C)c1ccccc1)c1ccccc1)c1ccccc1.CC#N.CC#N |
| Title of publication | 9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate |
| Authors of publication | Adas, Sonya K.; Peloquin, Andrew J.; Iacono, Scott T.; Balaich, Gary J. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180553 |
| a | 10.4026 ± 0.0003 Å |
| b | 13.6115 ± 0.0004 Å |
| c | 16.5769 ± 0.0006 Å |
| α | 105.502 ± 0.002° |
| β | 105.796 ± 0.002° |
| γ | 94.038 ± 0.002° |
| Cell volume | 2150.3 ± 0.12 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0956 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549341.cif 1549341.hkl |
| 207572 | 2018-04-30 | cif/ hkl/ Adding structures of 1549341 via cif-deposit CGI script. |
1549341.cif 1549341.hkl |
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