Information card for entry 1557736

Structure parameters

• Common name: alpha form of 1,4-Dicyanobenzene
• Formula: C8 H4 N2
• Calculated formula: C8 H4 N2
• SMILES: C(#N)c1ccc(C#N)cc1
• Title of publication: A New Crystalline (alpha) Form of 1,4-Dicyanobenzene
• Authors of publication: Kubiak, Ryszard; Janczak, Jan
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 1164 - 1167
• a: 3.868 ± 0.001 Å
• b: 7.08 ± 0.002 Å
• c: 12.127 ± 0.003 Å
• α: 90°
• β: 97.21 ± 0.03°
• γ: 90°
• Cell volume: 329.48 ± 0.15 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No