Information card for entry 7245122

Structure parameters

• Chemical name: 6-chloro-[1,2,4]triazolo[3,4-a]phthalazine
• Formula: C9 H5 Cl N4
• Calculated formula: C9 H5 Cl N4
• SMILES: Clc1nn2cnnc2c2ccccc12
• 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 ų
• 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