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Information card for entry 7133550
Preview
Coordinates | 7133550.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1,2-bis(4-Pyridyl)ethane fumaric acid |
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Formula | C16 H16 N2 O4 |
Calculated formula | C16 H16 N2 O4 |
Title of publication | Metal-free negative linear compressibility (NLC) material - the cocrystal of 1,2-bis(4-pyridyl)ethane and fumaric acid. |
Authors of publication | Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2024 |
Journal volume | 60 |
Journal issue | 75 |
Pages of publication | 10310 - 10313 |
a | 16.89 ± 0.05 Å |
b | 3.993 ± 0.0004 Å |
c | 20.19 ± 0.05 Å |
α | 90° |
β | 115.9 ± 0.4° |
γ | 90° |
Cell volume | 1225 ± 6 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 K |
Ambient diffracton pressure | 3580000 kPa |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.139 |
Residual factor for significantly intense reflections | 0.0826 |
Weighted residual factors for significantly intense reflections | 0.2137 |
Weighted residual factors for all reflections included in the refinement | 0.2789 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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