Information card for entry 7246504

Structure parameters

• Formula: C22 H19 F N2 O
• Calculated formula: C22 H19 F N2 O
• SMILES: Fc1ccc(cc1)/C(=N/N=C(C)/c1ccc(Oc2ccccc2)cc1)C
• Title of publication: Polar and non-polar stacking of perfectly aligned parallel beloamphiphile monolayers (PBAMs) of (PhO, F)-azine. The interplay of non-covalent interlayer interactions and unit cell polarity
• Authors of publication: Bhoday, Harmeet; Kelley, Steven P.; Glaser, Rainer
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 15
• Pages of publication: 2175 - 2180
• a: 6.5339 ± 0.0003 Å
• b: 7.1569 ± 0.0003 Å
• c: 37.6943 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1762.68 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No