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Information card for entry 4341384
Preview
| Coordinates | 4341384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H39 Cu3 N6 O6 |
|---|---|
| Calculated formula | C39 H39 Cu3 N6 O6 |
| SMILES | [Cu]1n2[n]([Cu]n3[n]([Cu]n4[n]1c(c(c1ccc(C(=O)OC)cc1)c4C)C)c(c(c1ccc(C(=O)OC)cc1)c3C)C)c(c(c1ccc(C(=O)OC)cc1)c2C)C |
| Title of publication | Mechanically triggered fluorescence/phosphorescence switching in the excimers of planar trinuclear copper(i) pyrazolate complexes. |
| Authors of publication | Xiao, Qiong; Zheng, Ji; Li, Mian; Zhan, Shun-Ze; Wang, Jun-Hao; Li, Dan |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 21 |
| Pages of publication | 11604 - 11615 |
| a | 37.7502 ± 0.0009 Å |
| b | 9.1661 ± 0.0002 Å |
| c | 24.2414 ± 0.0005 Å |
| α | 90° |
| β | 106.329 ± 0.003° |
| γ | 90° |
| Cell volume | 8049.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4341384.cif |
| 179516 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/13. |
4341384.cif |
| 126972 | 2014-11-12 | cif/ Updating files of 4341381, 4341382, 4341383, 4341384 Original log message: Adding full bibliography for 4341381--4341384.cif. |
4341384.cif |
| 125771 | 2014-10-23 | cif/ Adding structures of 4341381, 4341382, 4341383, 4341384 via cif-deposit CGI script. |
4341384.cif |
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