Information card for entry 1518009

Structure parameters

• Common name: diCN
• Formula: C15 H12 N3
• Calculated formula: C15 H12 N3
• Title of publication: Synthesis and Electronic Structure of Dicyanofulvene-Fused Electron Accepting Molecule Based on a 1,5-Dihydro-s-Indacene Framework.
• Authors of publication: Endo, Yasutaka; Hasegawa, Masashi; Matsui, Tamami; Yagi, Hajime; Hino, Shojun; Mazaki, Yasuhiro
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5608 - 5611
• a: 15.1235 ± 0.0014 Å
• b: 8.1521 ± 0.0007 Å
• c: 10.0755 ± 0.0009 Å
• α: 90°
• β: 102.546 ± 0.001°
• γ: 90°
• Cell volume: 1212.53 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0492
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No