Information card for entry 7055627

Structure parameters

• Formula: C21 H17 N O2
• Calculated formula: C21 H17 N O2
• SMILES: c1(ccc(cc1)/C=C/c1cccc(/C=C/c2ccc(cc2)O)n1)O
• Title of publication: Investigation of supramolecular architectures of bent-shaped pyridine derivatives: from a three-ring crystalline compound towards five-ring mesogens
• Authors of publication: Trišović, Nemanja; Antanasijević, Jelena; Rogan, Jelena; Poleti, Dejan; Tóth-Katona, Tibor; Salamonczyk, Miroslaw; Jákli, Antal; Fodor-Csorba, Katalin
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 6977
• a: 10.9312 ± 0.0006 Å
• b: 9.1547 ± 0.0009 Å
• c: 16.4772 ± 0.0009 Å
• α: 90°
• β: 93.129 ± 0.005°
• γ: 90°
• Cell volume: 1646.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1946
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No