Information card for entry 7242841

Structure parameters

• Formula: C16 H16 Cl2 N2
• Calculated formula: C16 H16 Cl2 N2
• SMILES: Clc1c(/N=C/Nc2c(cc(C)cc2C)C)c(Cl)ccc1
• 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: 8.3329 ± 0.0003 Å
• b: 8.5627 ± 0.0003 Å
• c: 21.7172 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1549.57 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No