Information card for entry 4133416

Structure parameters

• Formula: C28 H18
• Calculated formula: C28 H18
• SMILES: c1(c(c(c(c(c1)c1ccccc1)C#C)c1ccccc1)C#C)c1ccccc1
• Title of publication: Direct Synthesis of Crystalline Graphdiyne Analogue Based on Supramolecular Interactions.
• Authors of publication: Zhou, Weixiang; Shen, Han; Wu, Chenyu; Tu, Zeyi; He, Feng; Gu, Yanan; Xue, Yurui; Zhao, Yingjie; Yi, Yuanping; Li, Yongjun; Li, Yuliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 48 - 52
• a: 15.289 ± 0.006 Å
• b: 13.561 ± 0.005 Å
• c: 9.488 ± 0.004 Å
• α: 90°
• β: 95.023 ± 0.004°
• γ: 90°
• Cell volume: 1959.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 2
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No