Information card for entry 7247180

Structure parameters

• Chemical name: 4-Bromoacetophenone azine
• Formula: C16 H14 Br2 N2
• Calculated formula: C16 H14 Br2 N2
• 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: 5.5678 ± 0.0002 Å
• b: 8.7473 ± 0.0004 Å
• c: 15.6491 ± 0.0007 Å
• α: 90°
• β: 98.8027 ± 0.0014°
• γ: 90°
• Cell volume: 753.18 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No