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Information card for entry 4116954
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Coordinates | 4116954.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | PE, 4-MeC6H4OMe |
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Formula | C164 H196 O26 |
Calculated formula | C165 H172 O25 |
Title of publication | Correlations of Structure with Binding Ability Involving Nine Hemicarcerand Hosts and Twenty-Four Guests1 |
Authors of publication | Roger C. Helgeson; Carolyn B. Knobler; Donald J. Cram |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1997 |
Journal volume | 119 |
Pages of publication | 3229 - 3244 |
a | 15.48 ± 0.01 Å |
b | 17.349 ± 0.006 Å |
c | 14.551 ± 0.007 Å |
α | 113.69 ± 0.03° |
β | 93.69 ± 0.05° |
γ | 95.32 ± 0.05° |
Cell volume | 3541 ± 3 Å3 |
Cell temperature | 175 ± 2 K |
Ambient diffraction temperature | 175 ± 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 | 0.2454 |
Residual factor for significantly intense reflections | 0.1763 |
Weighted residual factors for all reflections | 0.5102 |
Weighted residual factors for significantly intense reflections | 0.436 |
Goodness-of-fit parameter for all reflections | 1.049 |
Goodness-of-fit parameter for significantly intense reflections | 1.16 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4116954.html
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structural data.