Information card for entry 1506002

Structure parameters

• Formula: C42 H27 N3 O6
• Calculated formula: C42.004 H27 N3 O6
• SMILES: O=C(C(=C1c2c(c3c(c4ccccc4C3=C(C#N)C(=O)OCC)c3C(c4ccccc4c23)=C(C#N)C(=O)OCC)c2ccccc12)C#N)OCC
• Title of publication: A new N-type organic semiconductor synthesized by knoevenagel condensation of truxenone and ethyl cyanoacetate.
• Authors of publication: Zhang, Xin-Ran; Chao, Wei; Chuai, Yu-Tao; Ma, Yan; Hao, Rui; Zou, De-Chun; Wei, Yong-Ge; Wang, Yuan
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2563 - 2566
• a: 9.442 ± 0.0019 Å
• b: 14.643 ± 0.003 Å
• c: 23.704 ± 0.005 Å
• α: 90°
• β: 93.98 ± 0.03°
• γ: 90°
• Cell volume: 3269.4 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2092
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No