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Information card for entry 7229182
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Coordinates | 7229182.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | tri 9,9?-(ethyne-1,2-diyl)-bis(fluoren-9-ol) tetra (2-propanol) Clathrate |
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Formula | C96 H86 O10 |
Calculated formula | C96 H86 O10 |
SMILES | OC1(c2ccccc2c2ccccc12)C#CC1(O)c2ccccc2c2ccccc12.OC(C)C.OC(C)C |
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 | 10.314 ± 0.002 Å |
b | 18.768 ± 0.004 Å |
c | 20.269 ± 0.004 Å |
α | 83.06 ± 0.03° |
β | 81.59 ± 0.03° |
γ | 82.49 ± 0.03° |
Cell volume | 3827.3 ± 1.4 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 | 0.1071 |
Residual factor for significantly intense reflections | 0.0576 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1543 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/7229182.html
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