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Information card for entry 7227091
Preview
| Coordinates | 7227091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trans-ABPX103 |
|---|---|
| Formula | C47.5 H37.5 Cl4.5 N2 O6 |
| Calculated formula | C47.5 H37.5 Cl4.5 N2 O6 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1O[C@]2(c3c(Oc4c2cc2c5N(CCCc45)CCC2)cc2Oc4c5c6N(CCCc6cc4[C@@]4(OC(=O)c6c4cccc6)c2c3)CCC5)c2ccccc12.O1C(=O)c2c(cccc2)[C@]21c1cc3CCCN4CCCc(c1Oc1c2cc2c(Oc5c([C@@]62OC(=O)c2c6cccc2)cc2c6N(CCC2)CCCc56)c1)c34 |
| Title of publication | Water-tunable solvatochromic and nanoaggregate fluorescence: dual colour visualisation and quantification of trace water in tetrahydrofuran. |
| Authors of publication | Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Shirasaki, Yoshinao; Ooyama, Yousuke; Ueda, Masashi; Uchiyama, Masanobu; Enomoto, Shuichi; Sawada, Daisuke |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 1209 - 1216 |
| a | 9.374 ± 0.007 Å |
| b | 35.9 ± 0.03 Å |
| c | 12.405 ± 0.009 Å |
| α | 90° |
| β | 93.387 ± 0.006° |
| γ | 90° |
| Cell volume | 4167 ± 6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0988 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203412 (current) | 2017-11-21 | cif/7 Fixing Z values and formulae accordingly. |
7227091.cif |
| 191757 | 2017-02-04 | cif/ Updating files of 7227091 Original log message: Adding full bibliography for 7227091.cif. |
7227091.cif |
| 188404 | 2016-11-12 | cif/ Adding structures of 7227091 via cif-deposit CGI script. |
7227091.cif |
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