Information card for entry 7230371

Structure parameters

• Formula: C14 H9 Cl N2
• Calculated formula: C14 H9 Cl 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: 3.8248 ± 0.00007 Å
• b: 5.9631 ± 0.0001 Å
• c: 48.2653 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1100.82 ± 0.03 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: 0.0547
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No