Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123609
Preview
Coordinates | 4123609.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H36 N2 O6 |
---|---|
Calculated formula | C42 H36 N2 O6 |
SMILES | 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 | 7.978 ± 0.003 Å |
b | 20.339 ± 0.007 Å |
c | 28.091 ± 0.001 Å |
α | 90° |
β | 95.529 ± 0.005° |
γ | 90° |
Cell volume | 4537 ± 2 Å3 |
Cell temperature | 110 K |
Ambient diffraction temperature | 110 K |
Number of distinct elements | 4 |
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 | 0.0827 |
Residual factor for significantly intense reflections | 0.0697 |
Weighted residual factors for significantly intense reflections | 0.2173 |
Weighted residual factors for all reflections included in the refinement | 0.23 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4123609.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.