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Information card for entry 2003565
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Coordinates | 2003565.cif |
---|---|
Original IUCr paper | HTML |
Common name | Berberine bromide dihydrate |
---|---|
Formula | C20 H22 Br N O6 |
Calculated formula | C20 H22 Br N O6 |
SMILES | C1Oc2c(cc3c(c2)c2[n+](CC3)cc3c(c2)ccc(OC)c3OC)O1.O.O.[Br-] |
Title of publication | Five Salts of Berberine |
Authors of publication | Kariuki, B. M.; Jones, W. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1995 |
Journal volume | 51 |
Journal issue | 6 |
Pages of publication | 1234 - 1240 |
a | 21.974 ± 0.003 Å |
b | 7.2 ± 0.007 Å |
c | 26.151 ± 0.003 Å |
α | 90° |
β | 110.18 ± 0.01° |
γ | 90° |
Cell volume | 3883 ± 4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.1631 |
Residual factor for significantly intense reflections | 0.0471 |
Weighted residual factors for all reflections | 0.0971 |
Weighted residual factors for significantly intense reflections | 0.0839 |
Goodness-of-fit parameter for all reflections | 0.831 |
Goodness-of-fit parameter for significantly intense reflections | 1.189 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2003565.html
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Users of the data should acknowledge the original authors of the
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