Information card for entry 7238825

Structure parameters

• Common name: 4-bromo-4'nitrobenzylidene aniline
• Chemical name: 4-bromo-4'nitrobenzylidene aniline
• Formula: C13 H9 Br N2 O2
• Calculated formula: C13 H9 Br N2 O2
• 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: 10.6408 ± 0.0009 Å
• b: 16.2706 ± 0.001 Å
• c: 7.5669 ± 0.0007 Å
• α: 90°
• β: 110.783 ± 0.008°
• γ: 90°
• Cell volume: 1224.83 ± 0.18 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0488
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0302
• Weighted residual factors for all reflections included in the refinement: 0.0312
• Goodness-of-fit parameter for significantly intense reflections: 1.66
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No