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Information card for entry 2312015
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Coordinates | 2312015.cif |
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Original IUCr paper | HTML |
Common name | Betaine, Imidazole and Picric acid |
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Chemical name | cocrystal between picric acid, imidazole and betaine |
Formula | C23 H25 N11 O16 |
Calculated formula | C23 H25 N11 O16 |
Title of publication | Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ |
Authors of publication | Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B. |
Journal of publication | Acta Crystallographica Section A Foundations and Advances |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 6 |
Pages of publication | 679 |
a | 33.5939 ± 0.0005 Å |
b | 7.6658 ± 0.00008 Å |
c | 25.1324 ± 0.0003 Å |
α | 90° |
β | 114.716 ± 0.0017° |
γ | 90° |
Cell volume | 5879.28 ± 0.15 Å3 |
Cell temperature | 99.98 ± 0.19 K |
Ambient diffraction temperature | 99.98 ± 0.19 K |
Number of distinct elements | 4 |
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 | 0.082 |
Residual factor for significantly intense reflections | 0.056 |
Weighted residual factors for all reflections included in the refinement | 0.166 |
RFsqd | 0.072 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.8 |
Diffraction radiation wavelength | 0.7107 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/2312015.html
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