Information card for entry 1569777

Structure parameters

• Chemical name: 2,5-Bis[5-(3,5-didodecyloxyphenyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylpyrazine
• Formula: C70 H112 N6 O6
• Calculated formula: C70 H112 N6 O6
• SMILES: c1(c(c2nnc(o2)c2cc(cc(c2)OCCCCCCCCCCCC)OCCCCCCCCCCCC)nc(c(n1)c1nnc(o1)c1cc(cc(c1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C)C
• Title of publication: 2,5-Bis[5-(3,5-dido-decyl-oxyphen-yl)-1,3,4-oxa-diazol-2-yl]-3,6-di-methyl-pyrazine.
• Authors of publication: Joa, Benedikt; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x230034
• a: 8.1119 ± 0.0003 Å
• b: 9.5566 ± 0.0003 Å
• c: 22.2332 ± 0.0008 Å
• α: 90.553 ± 0.003°
• β: 91.592 ± 0.003°
• γ: 106.047 ± 0.003°
• Cell volume: 1655.5 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No