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Information card for entry 4511831
Preview
| Coordinates | 4511831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C63 H69 N O3 |
|---|---|
| Calculated formula | C63 H69 N O3 |
| 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 | 26.9959 ± 0.0012 Å |
| b | 24.2344 ± 0.0011 Å |
| c | 18.7233 ± 0.0008 Å |
| α | 90° |
| β | 120.515 ± 0.001° |
| γ | 90° |
| Cell volume | 10552.8 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511831.cif |
| 179665 | 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. |
4511831.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. |
4511831.cif |
| 122370 | 2014-08-22 | cif/ Adding structures of 4511831 via cif-deposit CGI script. |
4511831.cif |
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Users of the data should acknowledge the original authors of the
structural data.