Information card for entry 7059449

Structure parameters

• Formula: C13 H11 Br3 N2 O
• Calculated formula: C13 H11 Br3 N2 O
• Title of publication: Synthesis and investigation of the electrical properties of novel liquid-crystal phthalocyanines bearing triple branched alkylthia chains
• Authors of publication: Canımkurbey, Betül; Taşkan, Mustafa Can; Demir, Sevde; Duygulu, Ercan; Atilla, Devrim; Yuksel, Fatma
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 7424 - 7435
• a: 6.4706 ± 0.0006 Å
• b: 7.4628 ± 0.0007 Å
• c: 16.4827 ± 0.0016 Å
• α: 93.785 ± 0.007°
• β: 94.273 ± 0.006°
• γ: 104.845 ± 0.006°
• Cell volume: 764.23 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No