Information card for entry 4512114

Structure parameters

• Formula: C21 H14 Cl F N4 O S
• Calculated formula: C21 H14 Cl F N4 O S
• Title of publication: Computational Study of the Formation of Short Centrosymmetric N–H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles
• Authors of publication: Dey, Dhananjay; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5881
• a: 9.6141 ± 0.0006 Å
• b: 9.9322 ± 0.0007 Å
• c: 22.0885 ± 0.0015 Å
• α: 91.263 ± 0.002°
• β: 91.897 ± 0.002°
• γ: 108.972 ± 0.002°
• Cell volume: 1992.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No