Information card for entry 7134243

Structure parameters

• Formula: C36 H20 Br2 F2
• Calculated formula: C36 H20 Br2 F2
• Title of publication: Heptene end-capped Thiele hydrocarbons with tunable configuration and emission and on-surface transformation <i>via</i> annulation.
• Authors of publication: Shu, Yilin; Huang, Jianmin; Yang, Junfang; Shangguan, Zhichun; Ma, Junlong; Li, Cheng; Zhang, Guanxin; Peng, Qian; Zhang, Xi-Sha; Fan, Qitang; Wang, Bing; Zhang, Deqing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 20
• Pages of publication: 3994 - 3997
• a: 21.3528 ± 0.0006 Å
• b: 5.3799 ± 0.0001 Å
• c: 25.3593 ± 0.0008 Å
• α: 90°
• β: 109.492 ± 0.003°
• γ: 90°
• Cell volume: 2746.21 ± 0.14 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No