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Information card for entry 7203287
Preview
| Coordinates | 7203287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H58 B2 Cu F8 N6 S5 |
|---|---|
| Calculated formula | C62 H58 B2 Cu F8 N6 S5 |
| SMILES | [Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C |
| Title of publication | New observations of structural diversity in copper(ii) complexes of diphenylsulfimide |
| Authors of publication | Holmes, Kathryn E.; Kelly, Paul F.; Dale, Sophie H.; Elsegood, Mark R. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 391 |
| a | 11.104 ± 0.0004 Å |
| b | 12.3528 ± 0.0005 Å |
| c | 12.8493 ± 0.0005 Å |
| α | 112.138 ± 0.002° |
| β | 98.411 ± 0.002° |
| γ | 103.464 ± 0.002° |
| Cell volume | 1533.17 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0244 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0583 |
| Weighted residual factors for all reflections included in the refinement | 0.0592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203287.cif |
| 180363 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/32. |
7203287.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203287.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203287.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203287.cif |
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Users of the data should acknowledge the original authors of the
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