Information card for entry 4512772

Structure parameters

• Formula: C23 H14 F3 N O2
• Calculated formula: C23 H14 F3 N O2
• SMILES: O(c1c(OC)cc(c(c1)C#Cc1c(F)c(F)c(F)cc1)C#Cc1ccccn1)C
• 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: 9.9218 ± 0.0009 Å
• b: 22.347 ± 0.002 Å
• c: 8.706 ± 0.0008 Å
• α: 90°
• β: 108.145 ± 0.001°
• γ: 90°
• Cell volume: 1834.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0863
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No