Information card for entry 2200943

Structure parameters

• Formula: C20 H10 N2
• Calculated formula: C20 H10 N2
• SMILES: C(#CC(=C(C#N)/C#N)/C#Cc1ccccc1)c1ccccc1
• Title of publication: 3-(Dicyanomethylene)-1,5-diphenylpenta-1,4-diyne
• Authors of publication: Jones, Peter G.; Hopf, Henning; Kreutzer, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o266 - o267
• a: 12.138 ± 0.004 Å
• b: 15.279 ± 0.004 Å
• c: 8.763 ± 0.003 Å
• α: 90°
• β: 107.24 ± 0.03°
• γ: 90°
• Cell volume: 1552.1 ± 0.9 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 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: 0.0967
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes