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Information card for entry 4123606
Preview
| Coordinates | 4123606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H36 N2 O6 |
|---|---|
| Calculated formula | C42 H36 N2 O6 |
| SMILES | c12ccc(cc1Oc1cc3Oc4c(ccc(c4)N(CC)CC)[C@@]4(OC(=O)c5c4cccc5)c3cc1[C@]12OC(=O)c2c1cccc2)N(CC)CC |
| 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 | 26.038 ± 0.006 Å |
| b | 17.781 ± 0.004 Å |
| c | 15.709 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7273 ± 3 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c e |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1885 |
| Weighted residual factors for all reflections included in the refinement | 0.1925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| 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. |
4123606.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. |
4123606.cif |
| 136532 | 2015-05-15 | cif/ Adding structures of 4123606 via cif-deposit CGI script. |
4123606.cif |
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Users of the data should acknowledge the original authors of the
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