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Information card for entry 7245123
Preview
Coordinates | 7245123.cif |
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Original paper (by DOI) | HTML |
Chemical name | 6-chloro-3-methyl-[1,2,4]triazolo[3,4-a]phthalazine |
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Formula | C10 H7 Cl N4 |
Calculated formula | C10 H7 Cl N4 |
Title of publication | Centroid…centroid and hydrogen bond interactions as robust supramolecular units for crystal engineering: X-ray crystallographic, computational and urease inhibitory investigations of 1,2,4-triazolo[3,4-a]phthalazines |
Authors of publication | Zaib, Sumera; Ibrar, Aliya; Ramay, Marriyam; Zahra, Shabab; Hökelek, Tuncer; Simpson, Jim; McAdam, Christopher John John; Awwad, Nasser S.; Ibrahium, Hala A.; Frontera, Antonio; Khan, Imtiaz |
Journal of publication | CrystEngComm |
Year of publication | 2022 |
a | 8.8082 ± 0.0001 Å |
b | 7.3685 ± 0.0001 Å |
c | 14.2931 ± 0.0002 Å |
α | 90° |
β | 90.213 ± 0.002° |
γ | 90° |
Cell volume | 927.66 ± 0.02 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.03 |
Residual factor for significantly intense reflections | 0.0267 |
Weighted residual factors for significantly intense reflections | 0.0662 |
Weighted residual factors for all reflections included in the refinement | 0.0689 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7245123.html
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