Information card for entry 7242840

Structure parameters

• Formula: C13 H8 Cl4 N2
• Calculated formula: C13 H8 Cl4 N2
• Title of publication: Predicting molecular isomerism of symmetrical and unsymmetrical N,N′-diphenyl formamidines in the solid-state: crystal structure, Hirshfeld surface analysis, pairwise interaction energy, and ΔHfusion and ΔSfusion correlations
• Authors of publication: Zamisa, Sizwe J.; Bongoza, Unathi; Omondi, Bernard
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4459 - 4474
• a: 16.0655 ± 0.0018 Å
• b: 8.3654 ± 0.0009 Å
• c: 20.616 ± 0.002 Å
• α: 90°
• β: 93.309 ± 0.005°
• γ: 90°
• Cell volume: 2766.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0271
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No