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Information card for entry 4507605
Preview
Coordinates | 4507605.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | olanzapine acetonitrile hydrate |
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Formula | C19 H22 N5 O S |
Calculated formula | C18.825 H22 N4.675 O S |
Title of publication | Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine |
Authors of publication | Bhardwaj, Rajni M.; Price, Louise S.; Price, Sarah L.; Reutzel-Edens, Susan M.; Miller, Gary J.; Oswald, Iain D. H.; Johnston, Blair F.; Florence, Alastair J. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2013 |
Journal volume | 13 |
Journal issue | 4 |
Pages of publication | 1602 |
a | 24.381 ± 0.002 Å |
b | 12.3856 ± 0.0009 Å |
c | 15.0565 ± 0.0014 Å |
α | 90° |
β | 125.321 ± 0.007° |
γ | 90° |
Cell volume | 3709.7 ± 0.6 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0673 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1793 |
Weighted residual factors for all reflections included in the refinement | 0.1951 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4507605.html
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structural data.