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Information card for entry 7245122
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Coordinates | 7245122.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6-chloro-[1,2,4]triazolo[3,4-a]phthalazine |
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Formula | C9 H5 Cl N4 |
Calculated formula | C9 H5 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 | 8.7825 ± 0.0004 Å |
b | 16.4044 ± 0.0007 Å |
c | 11.3954 ± 0.0004 Å |
α | 90° |
β | 96.42 ± 0.004° |
γ | 90° |
Cell volume | 1631.46 ± 0.12 Å3 |
Cell temperature | 101 ± 1 K |
Ambient diffraction temperature | 101 ± 1 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 | 0.0585 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.1285 |
Weighted residual factors for all reflections included in the refinement | 0.1411 |
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/7245122.html
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