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Information card for entry 7113578
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Coordinates | 7113578.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form) |
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Chemical name | bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form) |
Formula | C100 H212 O104 |
Calculated formula | C100 H150 O101.8 |
Title of publication | Crystallization of two forms of a cyclodextrin inclusion complex containing a common organic guest |
Authors of publication | Caira, Mino R.; de Vries, Elise J. C.; Nassimbeni, Luigi R. |
Journal of publication | Chemical Communications |
Year of publication | 2003 |
Journal issue | 16 |
Pages of publication | 2058 |
a | 18.0187 ± 0.0003 Å |
b | 15.3431 ± 0.0004 Å |
c | 15.414 ± 0.0003 Å |
α | 103.464 ± 0.001° |
β | 113.122 ± 0.001° |
γ | 99.254 ± 0.001° |
Cell volume | 3656.65 ± 0.14 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.1017 |
Residual factor for significantly intense reflections | 0.0937 |
Weighted residual factors for significantly intense reflections | 0.2582 |
Weighted residual factors for all reflections included in the refinement | 0.2673 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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