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Information card for entry 4003285
Preview
| Coordinates | 4003285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H16 N O |
|---|---|
| Calculated formula | C27 H17 N O |
| SMILES | Oc1c2c(c(c3c1cccc3)c1c3c(nc4c1cccc4)cccc3)cccc2 |
| Title of publication | Discrete Self-Assembly and Functionality of Guest Molecules in an Organic Framework |
| Authors of publication | Ando, Shinji; Fukushima, Takanori; Yamaguchi, Takeo |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2016 |
| Journal volume | 28 |
| Journal issue | 16 |
| Pages of publication | 5847 |
| a | 8.83 ± 0.005 Å |
| b | 8.862 ± 0.005 Å |
| c | 13.016 ± 0.008 Å |
| α | 104.659 ± 0.009° |
| β | 99.961 ± 0.01° |
| γ | 104.811 ± 0.008° |
| Cell volume | 921.4 ± 0.9 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1326 |
| Residual factor for significantly intense reflections | 0.0977 |
| Weighted residual factors for significantly intense reflections | 0.2527 |
| Weighted residual factors for all reflections included in the refinement | 0.2904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231489 (current) | 2019-11-22 | cif/ Adding structures of 4003285 via cif-deposit CGI script. |
4003285.cif |
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Users of the data should acknowledge the original authors of the
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