Information card for entry 4024879

Structure parameters

• Formula: C20 H11 N3
• Calculated formula: C20 H11 N3
• SMILES: [nH]1c2c3ccccc3ccc2c2c1cc(cc2)C=C(C#N)C#N
• Title of publication: Dicyanovinyl Heterotetracenes: Synthesis, Solid-State Structures, and Photophysical Properties
• Authors of publication: Chunyan Du; Jianming Chen; Yunlong Guo; Kun Lu; Shanghui Ye; Jian Zheng; Yunqi Liu; Zhigang Shuai; Gui Yu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7322 - 7327
• a: 7.4759 ± 0.0015 Å
• b: 9.3116 ± 0.0019 Å
• c: 10.642 ± 0.002 Å
• α: 76.16 ± 0.03°
• β: 74.69 ± 0.03°
• γ: 81.38 ± 0.03°
• Cell volume: 690.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No