Information card for entry 7247181

Structure parameters

• Chemical name: 4-chloroacetophenone azine
• Formula: C16 H14 Cl2 N2
• Calculated formula: C16 H14 Cl2 N2
• SMILES: Clc1ccc(cc1)/C(=N/N=C(c1ccc(Cl)cc1)\C)C
• Title of publication: Crystal environment induced symmetry reduction (CEISR): deep analysis of para-chloroacetophenone azine and generalization
• Authors of publication: Bhoday, Harmeet; Yang, Kaidi; Kelley, Steven P.; Glaser, Rainer
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 33
• Pages of publication: 4638 - 4657
• a: 15.0686 ± 0.0006 Å
• b: 9.1426 ± 0.0004 Å
• c: 10.3068 ± 0.0004 Å
• α: 90°
• β: 93.7551 ± 0.0013°
• γ: 90°
• Cell volume: 1416.88 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0543
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No