Information card for entry 4032116

Structure parameters

• Formula: C84 H104 Cl6
• Calculated formula: C84 H104 Cl6
• SMILES: C1(=C=C=C(c2ccccc2)C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)CCCCCCCCCCCCCCCCCCCC)c1ccccc1)CCCCCCCCCCCCCCCCCCCC.C(Cl)(Cl)Cl.C(Cl)(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: 10.5493 ± 0.0007 Å
• b: 12.2119 ± 0.0008 Å
• c: 16.3716 ± 0.0012 Å
• α: 76.044 ± 0.004°
• β: 78.422 ± 0.004°
• γ: 64.554 ± 0.003°
• Cell volume: 1836.9 ± 0.2 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: 0.0775
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No