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Information card for entry 4511834
Preview
| Coordinates | 4511834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H46 O6 |
|---|---|
| Calculated formula | C52 H46 O6 |
| SMILES | c12ccccc1c1c(cccc1)C2(O)c1ccccc1c1ccc(c2c(C3(c4ccccc4c4ccccc34)O)cccc2)cc1.C1COCCO1.C1COCCO1 |
| Title of publication | Versatility in Complexation of Aprotic Guest Molecules by Terphenyl-Based Bisfluorenol Hosts. Structural Modes in the Crystalline Inclusions and of a Guest-Free Host Compound |
| Authors of publication | Klien, Henrik; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4371 |
| a | 9.9877 ± 0.0002 Å |
| b | 15.4374 ± 0.0004 Å |
| c | 12.8383 ± 0.0003 Å |
| α | 90° |
| β | 96.61 ± 0.001° |
| γ | 90° |
| Cell volume | 1966.3 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179665 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511834.cif |
| 122861 | 2014-09-06 | cif/ Updating files of 4511830, 4511831, 4511832, 4511833, 4511834, 4511835, 4511836, 4511837, 4511838, 4511839 Original log message: Adding full bibliography for 4511830--4511839.cif. |
4511834.cif |
| 122373 | 2014-08-22 | cif/ Adding structures of 4511834 via cif-deposit CGI script. |
4511834.cif |
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Users of the data should acknowledge the original authors of the
structural data.