Information card for entry 7242839

Structure parameters

• Formula: C19 H22 Cl2 N2
• Calculated formula: C19 H22 Cl2 N2
• SMILES: c1(c(cccc1Cl)Cl)/N=C/Nc1c(cccc1C(C)C)C(C)C
• 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: 9.8974 ± 0.0006 Å
• b: 9.9742 ± 0.0006 Å
• c: 11.0128 ± 0.0007 Å
• α: 75.198 ± 0.002°
• β: 77.861 ± 0.003°
• γ: 63.236 ± 0.002°
• Cell volume: 932.76 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No