Information card for entry 2022405

Structure parameters

• Chemical name: 2-(2-{4,5-Dimethoxy-2-[2-(2,3,4-trifluorophenyl)ethynyl]phenyl}ethynyl)-6-[2-(pyridin-2-yl)ethynyl]pyridine
• Formula: C30 H17 F3 N2 O2
• Calculated formula: C30 H17 F3 N2 O2
• SMILES: Fc1c(C#Cc2c(C#Cc3nc(C#Cc4ncccc4)ccc3)cc(OC)c(OC)c2)ccc(F)c1F
• Title of publication: Conformational control through co-operative nonconventional C—H···N hydrogen bonds
• Authors of publication: Bosch, Eric; Bowling, Nathan P.; Oburn, Shalisa M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• a: 8.0037 ± 0.0004 Å
• b: 12.1365 ± 0.0006 Å
• c: 13.4922 ± 0.0006 Å
• α: 104.697 ± 0.001°
• β: 103.023 ± 0.001°
• γ: 106.619 ± 0.001°
• Cell volume: 1150.3 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes