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Information card for entry 2101834
Preview
Coordinates | 2101834.cif |
---|---|
Structure factors | 2101834.hkl |
Original IUCr paper | HTML |
Chemical name | 1,4-Diazabicyclo[2.2.2]octane- 4,4'-Thiodiphenol (1/1) |
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Formula | C18 H22 N2 O2 S |
Calculated formula | C18 H22 N2 O2 S |
SMILES | C1CN2CCN1CC2.Oc1ccc(cc1)Sc1ccc(cc1)O |
Title of publication | Crystal Engineering Using Bisphenols. Chains, Ladders and Sheets Formed by the Adducts of 1,4-Diazabicyclo[2.2.2]octane with Bisphenols: Structures of Adducts with 4,4'-Isopropylidenediphenol (1/1), 4,4'-Oxodiphenol (1/1) and 4,4'-Thiodiphenol (1/1 and 2/1) |
Authors of publication | Ferguson, George |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 3 |
Pages of publication | 513 - 520 |
a | 9.5785 ± 0.0011 Å |
b | 11.4525 ± 0.0013 Å |
c | 15.759 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1728.7 ± 0.4 Å3 |
Cell temperature | 294 ± 1 K |
Ambient diffraction temperature | 294 ± 1 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1407 |
Residual factor for significantly intense reflections | 0.0724 |
Weighted residual factors for all reflections | 0.1762 |
Weighted residual factors for significantly intense reflections | 0.1531 |
Goodness-of-fit parameter for all reflections | 0.973 |
Goodness-of-fit parameter for significantly intense reflections | 1.262 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MolybdenumKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2101834.html
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Users of the data should acknowledge the original authors of the
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