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Information card for entry 7116255
Preview
Coordinates | 7116255.cif |
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Original paper (by DOI) | HTML |
Chemical name | TW-Pyr-bis-N-oxide 2,3,5,6-Me4-pyrazine-1,4-dioxideC8 H12 N2 O2 |
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Formula | C8 H12 N2 O2 |
Calculated formula | C8 H12 N2 O2 |
SMILES | c1(C)n(c(C)c(C)n(c1C)=O)=O |
Title of publication | Stabilizing volatile liquid chemicals using co-crystallization. |
Authors of publication | Aakeröy, Christer B; Wijethunga, Tharanga K.; Benton, Joshua; Desper, John |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2015 |
Journal volume | 51 |
Journal issue | 12 |
Pages of publication | 2425 - 2428 |
a | 3.8328 ± 0.0009 Å |
b | 10.291 ± 0.003 Å |
c | 10.396 ± 0.003 Å |
α | 90° |
β | 98.77 ± 0.009° |
γ | 90° |
Cell volume | 405.26 ± 0.19 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0578 |
Residual factor for significantly intense reflections | 0.0456 |
Weighted residual factors for significantly intense reflections | 0.1251 |
Weighted residual factors for all reflections included in the refinement | 0.1333 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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