Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7229477
Preview
| Coordinates | 7229477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H22 N2 O6 S2 |
|---|---|
| Calculated formula | C28 H22 N2 O6 S2 |
| SMILES | S(=O)(=O)(Nc1c2c(C(=O)c3c(C2=O)cccc3)c(NS(=O)(=O)c2ccc(cc2)C)cc1)c1ccc(C)cc1 |
| Title of publication | Selective MeCN/EtCN sorption and preferential inclusion of substituted benzenes in a cage structure with arylsulfonamide-armed anthraquinones |
| Authors of publication | Takeda, Takashi; Noro, Shin-ichiro; Nakamura, Takayoshi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 1 |
| Pages of publication | 17 |
| a | 8.13783 ± 0.00015 Å |
| b | 11.6634 ± 0.0002 Å |
| c | 13.498 ± 0.0003 Å |
| α | 93.4739 ± 0.0009° |
| β | 96.731 ± 0.001° |
| γ | 103.882 ± 0.0011° |
| Cell volume | 1229.92 ± 0.04 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1037 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1761 |
| Weighted residual factors for all reflections included in the refinement | 0.2066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228934 (current) | 2019-11-17 | cif/ Updating files of 7229477, 7229478, 7229479, 7229480, 7229481, 7229482, 7229483, 7229484, 7229485, 7229486, 7229487, 7229488, 7229489 Original log message: Adding full bibliography for 7229477--7229489.cif. |
7229477.cif |
| 202532 | 2017-11-03 | cif/ Adding structures of 7229477, 7229478, 7229479, 7229480, 7229481, 7229482, 7229483, 7229484, 7229485, 7229486, 7229487, 7229488, 7229489 via cif-deposit CGI script. |
7229477.cif |
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.