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Information card for entry 2101832
Preview
Coordinates | 2101832.cif |
---|---|
Structure factors | 2101832.hkl |
Original IUCr paper | HTML |
Chemical name | 1,4-Diazabicyclo[2.2.2]octane- 4,4'-Isopropylidenediphenol (1/1) |
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Formula | C21 H28 N2 O2 |
Calculated formula | C21 H28 N2 O2 |
SMILES | C1CN2CCN1CC2.CC(c1ccc(cc1)O)(c1ccc(cc1)O)C |
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 | 11.385 ± 0.002 Å |
b | 6.5565 ± 0.0012 Å |
c | 13.076 ± 0.002 Å |
α | 90° |
β | 96.24 ± 0.011° |
γ | 90° |
Cell volume | 970.3 ± 0.3 Å3 |
Cell temperature | 294 ± 1 K |
Ambient diffraction temperature | 294 ± 1 K |
Number of distinct elements | 4 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/a 1 |
Hall space group symbol | -P 2ya |
Residual factor for all reflections | 0.1786 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for all reflections | 0.1707 |
Weighted residual factors for significantly intense reflections | 0.1389 |
Goodness-of-fit parameter for all reflections | 0.928 |
Goodness-of-fit parameter for significantly intense reflections | 1.246 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MolybdenumKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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