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Information card for entry 7209948
Preview
Coordinates | 7209948.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | brucinium N-(3-nitrobenzoy)-D-alaninate methanol 1.61-solvate |
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Formula | C34.61 H42.45 N4 O10.61 |
Calculated formula | C34.615 H42.461 N4 O10.615 |
Title of publication | Solid solutions of quasi-isomorphous diastereomeric salts ‒ kinetics versus thermodynamics |
Authors of publication | Białońska, Agata; Ciunik, Zbigniew |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 28 |
Pages of publication | 5681 |
a | 7.88 ± 0.003 Å |
b | 12.092 ± 0.002 Å |
c | 34.308 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3269 ± 1.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0798 |
Residual factor for significantly intense reflections | 0.0485 |
Weighted residual factors for significantly intense reflections | 0.0972 |
Weighted residual factors for all reflections included in the refinement | 0.1132 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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