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Information card for entry 4512447
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Coordinates | 4512447.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | brucinium N-(3,5-dinitrobenzoyl)-D-serinate methanol 0.5-solvate 2.125-hydrate |
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Formula | C33.5 H41.25 N5 O14.62 |
Calculated formula | C33.5 H41 N5.0005 O14.626 |
Title of publication | Dielectrically Controlled Priority of Interactions in Molecular Recognition |
Authors of publication | Białońska, Agata; Ciunik, Zbigniew |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 1 |
Pages of publication | 358 |
a | 12.488 ± 0.003 Å |
b | 9.092 ± 0.002 Å |
c | 31.175 ± 0.004 Å |
α | 90° |
β | 97.39 ± 0.03° |
γ | 90° |
Cell volume | 3510.2 ± 1.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.2166 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.0798 |
Weighted residual factors for all reflections included in the refinement | 0.1084 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.766 |
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/4512447.html
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