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Information card for entry 4507595
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Coordinates | 4507595.cif |
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Original paper (by DOI) | HTML |
Common name | olanzapine N,N,N-triethylamine hydrate |
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Formula | C20 H31.5 N4.5 O2 S |
Calculated formula | C20 H31.5 N4.5 O2 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 | 14.817 ± 0.001 Å |
b | 12.623 ± 0.001 Å |
c | 14.461 ± 0.001 Å |
α | 90° |
β | 113.36 ± 0.02° |
γ | 90° |
Cell volume | 2483 ± 0.5 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.132 |
Residual factor for significantly intense reflections | 0.0924 |
Weighted residual factors for significantly intense reflections | 0.2892 |
Weighted residual factors for all reflections included in the refinement | 0.3308 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.277 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/4507595.html
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