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Information card for entry 4108810
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Coordinates | 4108810.cif |
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Original paper (by DOI) | HTML |
Common name | 1209 YY-056 1209a2.CIF, X-ray H positions, unconventional unit cell (not reduced) |
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Chemical name | Cyclohexyl 4'-O-cyclohexyl-beta-D-glucopyranosyl- (1->-4)-beta-D-glucopyranoside, solvate with cyclohexane in 3:2 ratio |
Formula | C84 H150 O33 |
Calculated formula | C84 H150 O33 |
Title of publication | van der Waals versus Hydrogen-Bonding Forces in a Crystalline Analog of Cellotetraose: Cyclohexyl 4'-O-Cyclohexyl β-d-Cellobioside Cyclohexane Solvate |
Authors of publication | Yuko Yoneda; Kurt Mereiter; Christian Jaeger; Lothar Brecker; Paul Kosma; Thomas Rosenau; Alfred French |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 16678 - 16690 |
a | 10.7024 ± 0.0007 Å |
b | 10.9502 ± 0.0007 Å |
c | 23.4669 ± 0.0015 Å |
α | 80.043 ± 0.001° |
β | 52.828 ± 0.001° |
γ | 89.314 ± 0.001° |
Cell volume | 2143.4 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0492 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.1121 |
Weighted residual factors for all reflections included in the refinement | 0.1161 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Suboptimal structure of | 4108791 |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
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