Information card for entry 1505131

Structure parameters

• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• SMILES: O=C(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C#C
• Title of publication: Metal-Free, Regioselective Diyne Polycyclotrimerization: Synthesis, Photoluminescence, Solvatochromism, and Two-Photon Absorption of a Triphenylamine-Containing Hyperbranched Poly(aroylarylene)
• Authors of publication: Qin, Anjun; Lam, Jacky W. Y.; Dong, Hongchen; Lu, Weixin; Jim, Cathy K. W.; Dong, Yongqiang; Häussler, Matthias; Sung, Herman H. Y.; Williams, Ian D.; Wong, George K. L.; Tang, Ben Zhong
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 4879
• a: 15.3215 ± 0.0015 Å
• b: 10.6382 ± 0.0011 Å
• c: 9.4347 ± 0.0009 Å
• α: 90°
• β: 95.448 ± 0.002°
• γ: 90°
• Cell volume: 1530.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No