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Information card for entry 2021799
Preview
| Coordinates | 2021799.cif |
|---|---|
| Structure factors | 2021799.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,5-Bis[4-(diethylamino)benzylidene]cyclopentanone |
|---|---|
| Formula | C27 H34 N2 O |
| Calculated formula | C27 H34 N2 O |
| SMILES | O=C1C(=C\c2ccc(N(CC)CC)cc2)\CCC\1=C/c1ccc(N(CC)CC)cc1 |
| Title of publication | Synthesis and structural study of organic two-photon-absorbing cycloalkanone chromophores |
| Authors of publication | Bogdanov, Georgii; Tillotson, John P.; Khrustalev, Victor N.; Rigin, Sergei; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 11 |
| a | 13.064 ± 0.0017 Å |
| b | 13.3132 ± 0.0017 Å |
| c | 14.9575 ± 0.0019 Å |
| α | 78.53 ± 0.001° |
| β | 66.274 ± 0.002° |
| γ | 71.554 ± 0.002° |
| Cell volume | 2251.5 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220535 (current) | 2019-10-30 | cif/ hkl/ Adding structures of 2021798, 2021799, 2021800 via cif-deposit CGI script. |
2021799.cif 2021799.hkl |
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Users of the data should acknowledge the original authors of the
structural data.