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Information card for entry 7229178
Preview
| Coordinates | 7229178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) (2-methyl-2-propanol) (2-propanol) Clathrate |
|---|---|
| Formula | C98 H90 O10 |
| Calculated formula | C98 H90 O10 |
| Title of publication | Crystallisation Temperature Control of Stoichiometry and Selectivity in Host- Guest Compounds |
| Authors of publication | Sykes, Nicole Margaret; Su, Hong; Weber, Edwin; Bourne, Susan A.; Nassimbeni, Luigi |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 10.328 ± 0.002 Å |
| b | 11.176 ± 0.002 Å |
| c | 18.112 ± 0.004 Å |
| α | 75.76 ± 0.03° |
| β | 79.16 ± 0.03° |
| γ | 88.31 ± 0.03° |
| Cell volume | 1989.9 ± 0.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229178.cif |
| 201006 | 2017-09-19 | cif/ Adding structures of 7229178, 7229179, 7229180, 7229181, 7229182, 7229183 via cif-deposit CGI script. |
7229178.cif |
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Users of the data should acknowledge the original authors of the
structural data.