Information card for entry 7110673

Structure parameters

• Formula: C44 H14 F14
• Calculated formula: C44 H14 F14
• SMILES: c1ccc(cc1)C#Cc1c(F)c(c(C#Cc2ccccc2)c(F)c1F)F.Fc1c(F)c(c(c(F)c1F)C#Cc1ccc(C#Cc2c(F)c(F)c(F)c(F)c2F)cc1)F
• Title of publication: Control of single crystal structure and liquid crystal phase behaviour via arene‒perfluoroarene interactions†
• Authors of publication: Dai, Chaoyang; Nguyen, Paul; Marder, Todd B.; Marder, Todd B.; Scott, Andrew J.; Clegg, William; Viney, Christopher; Viney, Christopher
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 2493
• a: 6.0932 ± 0.0007 Å
• b: 7.5393 ± 0.0009 Å
• c: 19.114 ± 0.002 Å
• α: 96.044 ± 0.003°
• β: 99.102 ± 0.003°
• γ: 96.538 ± 0.003°
• Cell volume: 854.54 ± 0.17 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.0931
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections: 0.1661
• Weighted residual factors for significantly intense reflections: 0.1442
• Goodness-of-fit parameter for all reflections: 1.239
• Goodness-of-fit parameter for significantly intense reflections: 1.251
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No