Information card for entry 2200122

Structure parameters

• Formula: C16 H14 N2 S
• Calculated formula: C16 H14 N2 S
• SMILES: s1c2C(=C(C#N)/C#N)/C(=CC=Cc2cc1C)C(C)C
• Title of publication: 2-(7-Isopropyl-2-methylcyclohepta[<i>b</i>]thiophen-8-ylidene)propanedinitrile
• Authors of publication: Mori, Akira; Kubo, Kanji; Yin, Bing Zhu; Takeshita, Hitoshi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: o118 - o119
• a: 17.174 ± 0.005 Å
• b: 7.38 ± 0.005 Å
• c: 11.393 ± 0.005 Å
• α: 90°
• β: 100.647 ± 0.005°
• γ: 90°
• Cell volume: 1419.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No