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Information card for entry 7026695
Preview
| Coordinates | 7026695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H30 N4 O3 |
|---|---|
| Calculated formula | C31 H30 N4 O3 |
| SMILES | C12(c3c(cc(c(c3)C)NCC)Oc3cc(c(cc13)C)NCC)c1c(C(=O)N2/N=C/c2ccco2)cccc1 |
| Title of publication | A new rhodamine-based chemosensor for Cu2+ and the study of its behaviour in living cells. |
| Authors of publication | Huang, Liang; Wang, Xiao; Xie, Guoqiang; Xi, Pinxian; Li, Zhengpeng; Xu, Min; Wu, Yongjie; Bai, Decheng; Zeng, Zhengzhi |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 34 |
| Pages of publication | 7894 - 7896 |
| a | 9.5265 ± 0.0006 Å |
| b | 11.3885 ± 0.0007 Å |
| c | 12.5521 ± 0.0007 Å |
| α | 91.311 ± 0.003° |
| β | 109.506 ± 0.003° |
| γ | 94.149 ± 0.003° |
| Cell volume | 1278.68 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0854 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7026695.cif |
| 179972 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/66. |
7026695.cif |
| 93566 | 2014-01-13 | cif/ Adding structures of 7026695 via cif-deposit CGI script. |
7026695.cif |
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Users of the data should acknowledge the original authors of the
structural data.