Information card for entry 4032115

Structure parameters

• Formula: C84 H106 Cl4
• Calculated formula: C84 H106 Cl4
• SMILES: ClCCl.ClCCl.C1(C#CC(=C=C=C(C#CC(=C=C=C(C#CC(=C=C=1)c1ccccc1)c1ccccc1)CCCCCCCCCCCCCCCCCCCC)c1ccccc1)c1ccccc1)CCCCCCCCCCCCCCCCCCCC
• 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: 12.3283 ± 0.0009 Å
• b: 17.541 ± 0.0013 Å
• c: 18.7671 ± 0.0013 Å
• α: 70.412 ± 0.002°
• β: 89.193 ± 0.002°
• γ: 70.98 ± 0.002°
• Cell volume: 3594.1 ± 0.5 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: 0.2517
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections: 0.314
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0472
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No