Information card for entry 4032109

Structure parameters

• Formula: C51 H40 Cl2
• Calculated formula: C51 H40 Cl2
• SMILES: C1(=C=C=C(C#CC(=C=C=CC#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)CCCCCCCC.C(Cl)Cl
• Title of publication: Lipidic Carbo-benzenes: Molecular Probes of Magnetic Anisotropy and Stacking Properties of α-Graphyne.
• Authors of publication: Zhu, Chongwei; Rives, Arnaud; Duhayon, Carine; Maraval, Valérie; Chauvin, Remi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 925 - 935
• a: 13.0609 ± 0.0014 Å
• b: 14.0494 ± 0.0016 Å
• c: 22.454 ± 0.003 Å
• α: 77.832 ± 0.003°
• β: 75.363 ± 0.003°
• γ: 85.051 ± 0.003°
• Cell volume: 3894.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No