Information card for entry 7230370

Structure parameters

• Chemical name: (Z)-3-(4-bromophenyl)-2-(pyridin-3-yl)acrylonitrile
• Formula: C14 H9 Br N2
• Calculated formula: C14 H9 Br N2
• Title of publication: Quantitative analysis of weak non-covalent interactions in (Z)-3-(4-halophenyl)-2-(pyridin-2/3/4-yl)acrylonitriles
• Authors of publication: Venkatesan, Perumal; Cerón, Margarita; Thamotharan, Subbiah; Robles, Fernando; Percino, M. Judith
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 2681
• a: 4.77341 ± 0.00015 Å
• b: 15.3325 ± 0.0005 Å
• c: 15.7201 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1150.53 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No