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Information card for entry 7229183
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Coordinates | 7229183.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) bis (tert-butanol) Clathrate |
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Formula | C36 H38 O4 |
Calculated formula | C36 H38 O4 |
SMILES | c12ccccc1c1ccccc1C2(C#CC1(c2ccccc2c2ccccc12)O)O.CC(C)(C)O.CC(C)(C)O |
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 | 8.5974 ± 0.0017 Å |
b | 9.1212 ± 0.0018 Å |
c | 11.602 ± 0.002 Å |
α | 92.96 ± 0.03° |
β | 102.02 ± 0.03° |
γ | 117.04 ± 0.03° |
Cell volume | 781.3 ± 0.4 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 | 0.0553 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for significantly intense reflections | 0.1324 |
Weighted residual factors for all reflections included in the refinement | 0.1381 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7229183.html
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