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Information card for entry 1501707
Preview
| Coordinates | 1501707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H52 N2 S2 |
|---|---|
| Calculated formula | C54 H52 N2 S2 |
| SMILES | S1c2c(N(c3ccccc13)CCCCCC)ccc(/C=C/c1c3ccccc3c(c3ccccc13)/C=C/c1ccc3N(c4ccccc4Sc3c1)CCCCCC)c2 |
| Title of publication | Piezofluorochromic properties and mechanism of an aggregation-induced emission enhancement compound containing N-hexyl-phenothiazine and anthracene moieties. |
| Authors of publication | Zhang, Xiqi; Chi, Zhenguo; Zhang, Jianyong; Li, Haiyin; Xu, Bingjia; Li, Xiaofang; Liu, Siwei; Zhang, Yi; Xu, Jiarui |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 23 |
| Pages of publication | 7606 - 7611 |
| a | 5.7587 ± 0.001 Å |
| b | 17.681 ± 0.003 Å |
| c | 21.772 ± 0.004 Å |
| α | 111.793 ± 0.003° |
| β | 91.7 ± 0.003° |
| γ | 92.295 ± 0.003° |
| Cell volume | 2054.4 ± 0.6 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 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 | 0.1077 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.925 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501707.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501707.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501707.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501707.cif |
| 35056 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501707 via cif-deposit CGI script. |
1501707.cif |
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