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Information card for entry 7216602
Preview
| Coordinates | 7216602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H44 B2 Cu F8 N4 S4 |
|---|---|
| Calculated formula | C48 H44 B2 Cu F8 N4 S4 |
| SMILES | [B](F)(F)(F)[F-].c1(ccccc1)S(c1ccccc1)=[NH][Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-] |
| Title of publication | Structural diversity within the products of the reaction of Ph2SNH with copper(ii) tetrafluoroborate |
| Authors of publication | Holmes, Kathryn E.; Kelly, Paul F.; Elsegood, Mark R. J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 90 |
| Pages of publication | 545 - 547 |
| a | 9.5206 ± 0.0007 Å |
| b | 10.6097 ± 0.0007 Å |
| c | 13.0115 ± 0.0009 Å |
| α | 102.414 ± 0.002° |
| β | 100.311 ± 0.002° |
| γ | 107.168 ± 0.002° |
| Cell volume | 1184.26 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216602.cif |
| 180497 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66. |
7216602.cif |
| 173443 | 2016-01-04 | cif/ (antanas@kurmis) Updating bibliographies for multiple entries. |
7216602.cif |
| 116868 | 2014-06-14 | cif/ Adding structures of 7216601, 7216602, 7216603, 7216604 via cif-deposit CGI script. |
7216602.cif |
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