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Information card for entry 4123614
Preview
| Coordinates | 4123614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H38 Cl2 N2 O6 |
|---|---|
| Calculated formula | C43 H38 Cl2 N2 O6 |
| SMILES | ClCCl.O1c2c(ccc(N(CC)CC)c2)[C@]2(OC(=O)c3c2cccc3)c2c1cc1Oc3c(ccc(N(CC)CC)c3)[C@@]3(OC(=O)c4c3cccc4)c1c2 |
| Title of publication | Reversible near-infrared/blue mechanofluorochromism of aminobenzopyranoxanthene. |
| Authors of publication | Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Ooyama, Yousuke; Ota, Hiromi; Shirasaki, Yoshinao; Horigome, Jun; Ueda, Masashi; Uchiyama, Masanobu; Sawada, Daisuke; Enomoto, Shuichi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 20 |
| Pages of publication | 6436 - 6439 |
| a | 15.709 ± 0.004 Å |
| b | 15.886 ± 0.004 Å |
| c | 15.961 ± 0.004 Å |
| α | 90° |
| β | 112.188 ± 0.004° |
| γ | 90° |
| Cell volume | 3688.2 ± 1.6 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123614.cif |
| 138216 | 2015-06-05 | cif/ Updating files of 4123606, 4123607, 4123608, 4123609, 4123610, 4123611, 4123612, 4123613, 4123614 Original log message: Adding full bibliography for 4123606--4123614.cif. |
4123614.cif |
| 136540 | 2015-05-15 | cif/ Adding structures of 4123614 via cif-deposit CGI script. |
4123614.cif |
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Users of the data should acknowledge the original authors of the
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