Information card for entry 4032112

Structure parameters

• Formula: C46 H30
• Calculated formula: C46 H30
• SMILES: C1(CC)=C=C=C(C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)CC)c1ccccc1)c1ccccc1
• 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: 16.8971 ± 0.001 Å
• b: 6.0972 ± 0.0004 Å
• c: 16.0454 ± 0.001 Å
• α: 90°
• β: 106.609 ± 0.0017°
• γ: 90°
• Cell volume: 1584.1 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No