Information card for entry 4032113

Structure parameters

• Formula: C59 H55 Cl3
• Calculated formula: C59 H55 Cl3
• SMILES: C1(C#CC(=C=C=C(C#CC(=C=C=C(C#CC(=C=C=1)c1ccccc1)c1ccccc1)CCCCCCCC)c1ccccc1)c1ccccc1)CCCCCCCC.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: 13.1786 ± 0.0005 Å
• b: 13.3182 ± 0.0005 Å
• c: 14.4208 ± 0.0006 Å
• α: 92.0053 ± 0.0016°
• β: 110.536 ± 0.0015°
• γ: 91.6484 ± 0.0016°
• Cell volume: 2366.5 ± 0.16 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: 0.0621
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0599
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No