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Information card for entry 4512988
Preview
| Coordinates | 4512988.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C-ethylpyrogallol[4]arene with bromoanthracene |
|---|---|
| Formula | C60 H63.5 Br1.5 O14 S |
| Calculated formula | C60 H63.5 Br1.5 O14 S |
| Title of publication | Investigating Properties and Trends of Cocrystals Composed of Pyrogallol[4]arenes and Anthracene-Based Fluorescent Probes |
| Authors of publication | Pfeiffer, Constance R.; Atwood, Stuart G.; Samadello, Luca; Atwood, Jerry L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 2958 |
| a | 12.1097 ± 0.0007 Å |
| b | 12.1744 ± 0.0007 Å |
| c | 20.6809 ± 0.0015 Å |
| α | 79.141 ± 0.002° |
| β | 75.948 ± 0.003° |
| γ | 63.826 ± 0.002° |
| Cell volume | 2642.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1211 |
| Residual factor for significantly intense reflections | 0.0836 |
| Weighted residual factors for significantly intense reflections | 0.2048 |
| Weighted residual factors for all reflections included in the refinement | 0.2324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4512988.cif |
| 138057 | 2015-06-05 | cif/ Updating files of 4512982, 4512983, 4512984, 4512985, 4512986, 4512987, 4512988, 4512989, 4512990, 4512991, 4512992, 4512993, 4512994, 4512995, 4512996, 4512997, 4512998 Original log message: Adding full bibliography for 4512982--4512998.cif. |
4512988.cif |
| 136702 | 2015-05-18 | cif/ Adding structures of 4512982, 4512983, 4512984, 4512985, 4512986, 4512987, 4512988, 4512989, 4512990, 4512991, 4512992, 4512993, 4512994, 4512995, 4512996, 4512997, 4512998 via cif-deposit CGI script. |
4512988.cif |
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Users of the data should acknowledge the original authors of the
structural data.