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Information card for entry 4508780
Preview
| Coordinates | 4508780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H22 Br N O2 |
|---|---|
| Calculated formula | C33 H22 Br N O2 |
| SMILES | Brc1ccccc1CN(C(=O)c1c2c(cc3ccccc13)cccc2)C(=O)c1c2ccccc2ccc1 |
| Title of publication | Phase-Dependent Emission of Naphthalene−Anthracene-Based Concave-Shaped Molecules |
| Authors of publication | Masu, Hyuma; Mizutani, Ikuko; Ono, Yohei; Kishikawa, Keiki; Azumaya, Isao; Yamaguchi, Kentaro; Kohmoto, Shigeo |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 2086 |
| a | 9.1869 ± 0.0013 Å |
| b | 19.186 ± 0.003 Å |
| c | 13.992 ± 0.002 Å |
| α | 90° |
| β | 94.673 ± 0.002° |
| γ | 90° |
| Cell volume | 2458 ± 0.6 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508780.cif |
| 179623 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/87. |
4508780.cif |
| 96925 | 2014-01-29 | cif/ Adding structures of 4508780, 4508781, 4508782, 4508783 via cif-deposit CGI script. |
4508780.cif |
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Users of the data should acknowledge the original authors of the
structural data.