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Information card for entry 4116106
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| Coordinates | 4116106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2b |
|---|---|
| Chemical name | 3,3,4,4,5,5-hexafluoro-11,20-bis(1-oxyl-3-oxide-4,4,5,5-tetramethylimidazolin-2-yl)-15,16-dimethyl-14,17-dithiahexacyclo[14.7.0.0^2,6^.0^7,15^.0^8,13^.0^18,23^]tricosa-1(2),6(7),8(13),9,11,18(23),19,21-octane |
| Formula | C38 H38 Cl2 F6 N4 O4 S2 |
| Calculated formula | C38 H38 Cl2 F6 N4 O4 S2 |
| Title of publication | A Diarylethene with Two Nitronyl Nitroxides: Photoswitching of Intramolecular Magnetic Interaction |
| Authors of publication | Kenji Matsuda; Masahiro Irie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 7195 - 7201 |
| a | 12.2767 ± 0.0018 Å |
| b | 23.85 ± 0.004 Å |
| c | 26.549 ± 0.004 Å |
| α | 90° |
| β | 90.513 ± 0.003° |
| γ | 90° |
| Cell volume | 7773 ± 2 Å3 |
| Cell temperature | 111 ± 2 K |
| Ambient diffraction temperature | 111 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1375 |
| Residual factor for significantly intense reflections | 0.1153 |
| Weighted residual factors for significantly intense reflections | 0.2893 |
| Weighted residual factors for all reflections included in the refinement | 0.3026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211399 (current) | 2018-10-12 | cif/ Correcting the _chemical_name_systematic data item value in entries 2200162, 4103214, 4116106, 4116264, 4116266, 4116322, 4116537, 4500342, 7110430, 7150522 by replacing the '<', '>' symbols with the '^' symbol. This is the preferred way of denoting superscript symbols in CIF files. |
4116106.cif |
| 178932 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/61. |
4116106.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116106.cif |
| 70684 | 2013-01-03 | cif/ Adding structures of 4116106 via cif-deposit CGI script. |
4116106.cif |
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