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Information card for entry 2107957
Preview
| Coordinates | 2107957.cif |
|---|---|
| Structure factors | 2107957.hkl |
| Original IUCr paper | HTML |
| Formula | C30 H33 N3 O4 |
|---|---|
| Calculated formula | C30 H33 N3 O4 |
| SMILES | O1c2cc(NCC)c(cc2C2(N(C(=O)c3c2cccc3)CCCC(=O)O)c2cc(c(NCC)cc12)C)C |
| Title of publication | Two rhodamine 6G derivative compounds: a structural and fluorescence single-crystal study |
| Authors of publication | Di Paolo, Matias; Bossi, Mariano L.; Baggio, Ricardo; Suarez, Sebastián A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 684 - 692 |
| a | 9.425 ± 0.0006 Å |
| b | 11.6209 ± 0.0004 Å |
| c | 12.608 ± 0.0005 Å |
| α | 88.708 ± 0.003° |
| β | 68.696 ± 0.005° |
| γ | 86.313 ± 0.004° |
| Cell volume | 1283.89 ± 0.11 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 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 | 0.1033 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186965 (current) | 2016-10-05 | cif/ Updating files of 2107956, 2107957 Original log message: Adding full bibliography for 2107956--2107957.cif. |
2107957.cif 2107957.hkl |
| 186603 | 2016-09-17 | cif/ hkl/ Adding structures of 2107956, 2107957 via cif-deposit CGI script. |
2107957.cif 2107957.hkl |
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Users of the data should acknowledge the original authors of the
structural data.