Information card for entry 7238826

Structure parameters

• Common name: BNBA
• Chemical name: 4-bromo-4'nitrobenzylidene aniline
• Formula: C13 H9 Br N2 O2
• Calculated formula: C6.5 H4.5 Br0.5 N O
• Title of publication: Synthesis, growth and characterization of 4-bromo-4′-nitrobenzylidene aniline (BNBA): a novel nonlinear optical material with a (3+1)-dimensional incommensurately modulated structure
• Authors of publication: Subashini, Ashokkumar; Leela, Sundararaman; Ramamurthi, Kandasamy; Arakcheeva, Alla; Stoeckli-Evans, Helen; Petříček, Vaclav; Chapuis, Gervais; Pattison, Philip; Reji, Philip
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 2474
• a: 10.5217 ± 0.001 Å
• b: 16.2535 ± 0.0016 Å
• c: 7.4403 ± 0.0007 Å
• α: 90°
• β: 110.709 ± 0.007°
• γ: 90°
• Cell volume: 1190.2 ± 0.2 ų
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: A 1 2 1
• Hall space group symbol: A 2y
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for significantly intense reflections: 2.01
• Goodness-of-fit parameter for all reflections included in the refinement: 1.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No