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Information card for entry 7221822
Preview
| Coordinates | 7221822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H27 N3 |
|---|---|
| Calculated formula | C42 H27 N3 |
| SMILES | C(=C(C#N)C#N)c1ccc(c2c3c(c(c4ccc(cc4)N(c4ccccc4)c4ccccc4)c4c2cccc4)cccc3)cc1 |
| Title of publication | High-contrast and reversible mechanochromic luminescence of a D-π-A compound with a twisted molecular conformation |
| Authors of publication | Wei, Jinbei; Liang, Baoyan; Cheng, Xiao; Zhang, Zuolun; Zhang, Hongyu; Wang, Yue |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 88 |
| Pages of publication | 71903 - 71910 |
| a | 34.719 ± 0.007 Å |
| b | 7.6271 ± 0.0015 Å |
| c | 11.943 ± 0.002 Å |
| α | 90° |
| β | 97.05 ± 0.03° |
| γ | 90° |
| Cell volume | 3138.7 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221822.cif |
| 171400 | 2015-12-10 | cif/7/22/ (antanas@echidna.ibt.lt) Updating bibliography for entry 7221822. |
7221822.cif |
| 171399 | 2015-12-10 | cif/7/22/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic and _chemical_name_common tags with empty or malformed values from entry 7221822. |
7221822.cif |
| 153514 | 2015-08-19 | cif/ Adding structures of 7221822 via cif-deposit CGI script. |
7221822.cif |
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Users of the data should acknowledge the original authors of the
structural data.