Information card for entry 1506001

Structure parameters

• Formula: C42 H27 N3 O6
• Calculated formula: C42 H27 N3 O6
• SMILES: O(C(=O)C(=C\1C2=C(c3ccccc13)[C@H]1C(=C(\C#N)C(=O)OCC)\c3c([C@H]1[C@H]1[C@@H](c4c([C@@H]21)cccc4)[C@@H](C#N)C(=O)OCC)cccc3)\C#N)CC.O(C(=O)C(=C\1C2=C(c3ccccc13)[C@@H]1C(=C(\C#N)C(=O)OCC)\c3c([C@@H]1[C@@H]1[C@H](c4c([C@H]21)cccc4)[C@H](C#N)C(=O)OCC)cccc3)\C#N)CC
• 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: 11.504 ± 0.002 Å
• b: 15.323 ± 0.003 Å
• c: 18.698 ± 0.004 Å
• α: 90°
• β: 98.95 ± 0.03°
• γ: 90°
• Cell volume: 3255.9 ± 1.1 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: 0.1297
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No