Information card for entry 4032117

Structure parameters

• Formula: C49.05 Cl0.42 F21.89 O0.21
• Calculated formula: C49.0526 Cl0.421053 F21.8947 O0.210526
• 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: 14.7492 ± 0.0005 Å
• b: 30.0592 ± 0.001 Å
• c: 47.2671 ± 0.0014 Å
• α: 90°
• β: 94.95 ± 0.003°
• γ: 90°
• Cell volume: 20877.7 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.409
• Residual factor for significantly intense reflections: 0.3367
• Weighted residual factors for all reflections: 0.5549
• Weighted residual factors for significantly intense reflections: 0.3513
• Weighted residual factors for all reflections included in the refinement: 0.3384
• Goodness-of-fit parameter for all reflections included in the refinement: 2.0267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No