Information card for entry 4001091

Structure parameters

• Formula: C0.63 H0.38 N0.13 O0.06
• Calculated formula: C2.5 H1.5 N0.5 O0.25
• SMILES: c1ccc(cc1)c1nnc(o1)c1cc(cc(c1)c1nnc(o1)c1ccccc1)c1nnc(o1)c1ccccc1
• Title of publication: New All-Aromatic Liquid Crystal Architectures
• Authors of publication: Zafiropoulos, Nicholas A.; Choi, E-Joon; Dingemans, Theo; Lin, Wenbin; Samulski, Edward T.
• Journal of publication: Chemistry of Materials
• Year of publication: 2008
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 3821
• a: 7.5018 ± 0.0007 Å
• b: 12.116 ± 0.0012 Å
• c: 26.764 ± 0.002 Å
• α: 90°
• β: 97.467 ± 0.002°
• γ: 90°
• Cell volume: 2412 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0901
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No