Information card for entry 4034936

Structure parameters

• Formula: C31 H25 Cl
• Calculated formula: C31 H25 Cl
• SMILES: Clc1ccc(C(=C2\c3c(c4c(cc3)cccc4)[C@@H]3[C@H]2[C@@H]2C[C@H]3CC2)\c2ccccc2)cc1.Clc1ccc(C(=C2\c3c(c4c(cc3)cccc4)[C@H]3[C@@H]2[C@H]2C[C@@H]3CC2)\c2ccccc2)cc1
• Title of publication: Palladium-Catalyzed Domino Reaction for Stereoselective Synthesis of Multisubstituted Olefins: Construction of Blue Luminogens.
• Authors of publication: Hao, Tao-Tao; Liang, Hao-Ran; Ou-Yang, Ying-Han; Yin, Chang-Zhen; Zheng, Xue-Li; Yuan, Mao-Lin; Li, Rui-Xiang; Fu, Hai-Yan; Chen, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4441 - 4454
• a: 9.90789 ± 0.00018 Å
• b: 19.4213 ± 0.0004 Å
• c: 11.7413 ± 0.0002 Å
• α: 90°
• β: 90.2212 ± 0.0017°
• γ: 90°
• Cell volume: 2259.29 ± 0.07 ų
• Cell temperature: 296.31 ± 0.1 K
• Ambient diffraction temperature: 296.31 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.2044
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No