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Information card for entry 1506133
Preview
| Coordinates | 1506133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H58 B2 S2 |
|---|---|
| Calculated formula | C51 H58 B2 S2 |
| SMILES | s1c(cc(c1C)C1=C(c2cc(sc2C)B(c2c(cc(C)cc2C)C)c2c(cc(cc2C)C)C)CCC1)B(c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C |
| Title of publication | Modulation of the photochromic property in an organoboron-based diarylethene by a fluoride ion. |
| Authors of publication | Zhou, Zhiguo; Xiao, Shuzhang; Xu, Jia; Liu, Zhiqiang; Shi, Mei; Li, Fuyou; Yi, Tao; Huang, Chunhui |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 18 |
| Pages of publication | 3911 - 3914 |
| a | 14.231 ± 0.003 Å |
| b | 11.851 ± 0.002 Å |
| c | 27.763 ± 0.006 Å |
| α | 90° |
| β | 90.34 ± 0.03° |
| γ | 90° |
| Cell volume | 4682.2 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506133.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506133.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506133.cif |
| 48024 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506133 via cif-deposit CGI script. |
1506133.cif |
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Users of the data should acknowledge the original authors of the
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