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Information card for entry 4516505
Preview
Coordinates | 4516505.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | '(2Z)-2-(4-benzylpyridinium-1-yl-3-carboxy-1-hydroxyprop-2-en-1-olate dioxane solvate' |
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Formula | C18 H17 N O5 |
Calculated formula | C18 H17 N O5 |
Title of publication | Solid-State Supramolecular Chemistry of a Benzylpyridine-Functionalized Zwitterion: Polymorphism, Interconversion, and Porosity |
Authors of publication | Loots, Leigh; O’Connor, James P.; le Roex, Tanya; Haynes, Delia A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 12 |
Pages of publication | 5849 |
a | 13.882 ± 0.002 Å |
b | 7.4417 ± 0.0013 Å |
c | 15.134 ± 0.003 Å |
α | 90° |
β | 96.588 ± 0.002° |
γ | 90° |
Cell volume | 1553.1 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0599 |
Residual factor for significantly intense reflections | 0.0485 |
Weighted residual factors for significantly intense reflections | 0.1234 |
Weighted residual factors for all reflections included in the refinement | 0.1312 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 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/4516505.html
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