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Information card for entry 4116952
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Coordinates | 4116952.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | EM, 4-MeC6H4OME |
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Formula | C180 H210 O29 |
Calculated formula | C180 H192 O29 |
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 | 16.864 ± 0.006 Å |
b | 18.652 ± 0.007 Å |
c | 16.034 ± 0.006 Å |
α | 104.587 ± 0.01° |
β | 117.934 ± 0.008° |
γ | 101.758 ± 0.01° |
Cell volume | 3995 ± 3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 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 | 0.2416 |
Residual factor for significantly intense reflections | 0.1598 |
Weighted residual factors for all reflections | 0.5353 |
Weighted residual factors for significantly intense reflections | 0.4402 |
Goodness-of-fit parameter for all reflections | 1.04 |
Goodness-of-fit parameter for significantly intense reflections | 1.164 |
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/4116952.html
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structural data.