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Information card for entry 7021791
Preview
| Coordinates | 7021791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H35 Cu F6 N5 O4 P |
|---|---|
| Calculated formula | C43 H35 Cu F6 N5 O4 P |
| SMILES | [Cu]12([n]3c4c5[n]1c(c1c(OC)cccc1OC)ccc5ccc4ccc3c1c(OC)cccc1OC)[n]1c(c3[n]2c(c2ccccn2)ccc3)cccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | A phenanthroline-terpyridine hybrid as a chameleon-type ligand in a reversible metallosupramolecular rearrangement. |
| Authors of publication | Saha, Manik Lal; Mahata, Kingsuk; Samanta, Debabrata; Kalsani, Venkateshwarlu; Fan, Jian; Bats, Jan W.; Schmittel, Michael |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 36 |
| Pages of publication | 12840 - 12843 |
| a | 10.6732 ± 0.0005 Å |
| b | 13.5845 ± 0.0006 Å |
| c | 14.7036 ± 0.0007 Å |
| α | 96.96 ± 0.001° |
| β | 107.775 ± 0.001° |
| γ | 103.619 ± 0.001° |
| Cell volume | 1929.62 ± 0.16 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
7021791.cif |
| 179922 | 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 7/02/17. |
7021791.cif |
| 87689 | 2013-08-27 | cif/ Adding structures of 7021791, 7021792 via cif-deposit CGI script. |
7021791.cif |
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