Information card for entry 4032110

Structure parameters

• Formula: C50.67 H39.33 Cl1.33
• Calculated formula: C50.6667 H39.3333 Cl1.33333
• SMILES: ClCCl.C1(=C=C=C(C#CC(=C=C=CC#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)CCCCCCCC
• 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: 16.195 ± 0.002 Å
• b: 19.407 ± 0.003 Å
• c: 20.992 ± 0.003 Å
• α: 69.639 ± 0.004°
• β: 68.618 ± 0.004°
• γ: 82.046 ± 0.004°
• Cell volume: 5759.2 ± 1.4 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: 0.1088
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for all reflections: 0.1396
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9597
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No