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Information card for entry 2241955
Preview
| Coordinates | 2241955.cif |
|---|---|
| Structure factors | 2241955.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(Anthracen-9-yl)carbonyl]-2,7-dimethoxynaphthalene |
|---|---|
| Formula | C27 H20 O3 |
| Calculated formula | C27 H20 O3 |
| SMILES | O=C(c1c(OC)ccc2ccc(OC)cc12)c1c2ccccc2cc2ccccc12 |
| Title of publication | 1-[(Anthracen-9-yl)carbonyl]-2,7-dimethoxynaphthalene: a chain-like structure composed of face-to-face type dimeric molecular aggregates |
| Authors of publication | Siqingaowa; Tsumuki, Takehiro; Ogata, Kazuki; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1819 - 1823 |
| a | 18.5975 ± 0.0003 Å |
| b | 12.9604 ± 0.0002 Å |
| c | 16.89 ± 0.0003 Å |
| α | 90° |
| β | 96.365 ± 0.0007° |
| γ | 90° |
| Cell volume | 4045.92 ± 0.12 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0675 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188576 (current) | 2016-11-19 | cif/ hkl/ Adding structures of 2241955 via cif-deposit CGI script. |
2241955.cif 2241955.hkl |
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Users of the data should acknowledge the original authors of the
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