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Information card for entry 4308166
Preview
| Coordinates | 4308166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H50 B2 Cl2 Cu F8 N8 O6 S4 |
|---|---|
| Calculated formula | C44 H50 B2 Cl2 Cu F8 N8 O6 S4 |
| SMILES | [B](F)(F)(F)[F-].c12nc(ccc1)CSCC[NH+](CCSC2)Cc1c2O[Cu]3([n]4cccc(c24)c(c1)Cl)[n]1cccc2c(cc(C[NH+]4CCSCc5cccc(n5)CSCC4)c(O3)c12)Cl.N(=O)(=O)C.[B](F)(F)(F)[F-].N(=O)(=O)C |
| Title of publication | Tuning the Selectivity/Specificity of Fluorescent Metal Ion Sensors Based on N2S2 Pyridine-Containing Macrocyclic Ligands by Changing the Fluorogenic Subunit: Spectrofluorimetric and Metal Ion Binding Studies |
| Authors of publication | M. Carla Aragoni; Massimiliano Arca; Andrea Bencini; Alexander J. Blake; Claudia Caltagirone; Greta De Filippo; Francesco A. Devillanova; Alessandra Garau; Thomas Gelbrich; Michael B. Hursthouse; Francesco Isaia; Vito Lippolis; Marta Mameli; Palma Mariani; Barbara Valtancoli; Claire Wilson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Pages of publication | 4548 - 4559 |
| a | 6.757 ± 0.0017 Å |
| b | 25.205 ± 0.006 Å |
| c | 15.048 ± 0.004 Å |
| α | 90° |
| β | 100.38 ± 0.02° |
| γ | 90° |
| Cell volume | 2520.9 ± 1.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.1234 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4308166.cif |
| 179119 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81. |
4308166.cif |
| 120081 | 2014-07-11 | Adding DOIs to range 4/30 structures. | 4308166.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308166.cif |
| 1194 | 2010-06-06 | cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory. |
4308166.cif |
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