Information card for entry 4512766

Structure parameters

• Formula: C23 H13 F4 N O2
• Calculated formula: C23 H13 F4 N O2
• SMILES: Fc1cc(c(F)c(F)c1F)C#Cc1cc(OC)c(OC)cc1C#Cc1ncccc1
• Title of publication: The Power of Nonconventional Phenyl C‒H···N Hydrogen Bonds: Supportive Crystal-Packing Force and Dominant Supramolecular Engineering Force
• Authors of publication: Bosch, Eric; Bowling, Nathan P.; Darko, Jeffery
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1634
• a: 9.9813 ± 0.0004 Å
• b: 22.0356 ± 0.0008 Å
• c: 8.7097 ± 0.0003 Å
• α: 90°
• β: 108.094 ± 0.001°
• γ: 90°
• Cell volume: 1820.91 ± 0.12 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No