Information card for entry 7247182

Structure parameters

• Chemical name: 4-bromoacetophenone azine
• Formula: C16 H14 Br2 N2
• Calculated formula: C16 H14 Br2 N2
• SMILES: Brc1ccc(C(=N\N=C(\c2ccc(Br)cc2)C)\C)cc1
• 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: 9.3239 ± 0.0007 Å
• b: 10.3551 ± 0.0007 Å
• c: 30.346 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2929.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No