Information card for entry 2204826

Structure parameters

• Chemical name: 1,1,1-tris[(4-cyanophenoxy)methyl]ethane
• Formula: C26 H21 N3 O3
• Calculated formula: C26 H21 N3 O3
• SMILES: N#Cc1ccc(OCC(C)(COc2ccc(cc2)C#N)COc2ccc(cc2)C#N)cc1
• Title of publication: Conformational chirality of chemically symmetric molecules and a superlattice through enantioselective self-assembly: 1,1,1-tris[(4-cyanophenoxy)methyl]ethane
• Authors of publication: Wei Xu; Zhen-Guang Zou; Peng Guo; Yin-Xiang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2434 - o2437
• a: 8.248 ± 0.003 Å
• b: 10.097 ± 0.003 Å
• c: 14.786 ± 0.005 Å
• α: 79.404 ± 0.005°
• β: 74.292 ± 0.005°
• γ: 75.089 ± 0.004°
• Cell volume: 1136.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes