Information card for entry 2244130

Structure parameters

• Chemical name: (<i>E</i>)-2-(4-Bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene
• Formula: C14 H8 Br3 N3 O2
• Calculated formula: C14 H8 Br3 N3 O2
• SMILES: BrC(=C(/N=N/c1ccc(Br)cc1)c1cc(N(=O)=O)ccc1)Br
• Title of publication: Crystal structure and Hirshfeld surface analysis of a new polymorph of (<i>E</i>)-2-(4-bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Babayeva, Gülnara V.; Khrustalev, Victor N.; Bhattarai, Ajaya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 8
• a: 6.6579 ± 0.0001 Å
• b: 15.7683 ± 0.0003 Å
• c: 29.0301 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3047.69 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes