Information card for entry 2004531

Structure parameters

• Chemical name: 4-(1-methylheptyloxycarbonyl)phenyl 4-heptyloxytolane-4'-carboxylate
• Formula: C37 H44 O5
• Calculated formula: C37 H44 O5
• SMILES: CCCCCCCOc1ccc(cc1)C#Cc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O[C@@H](CCCCCC)C
• Title of publication: A Chiral Mesogenic Compound
• Authors of publication: Zareba, I.; Allouchi, H.; Cotrait, M.; Destrade, C.; Nguyen, H. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 441 - 444
• a: 8.467 ± 0.001 Å
• b: 5.526 ± 0.001 Å
• c: 35.792 ± 0.007 Å
• α: 90°
• β: 90.29 ± 0.01°
• γ: 90°
• Cell volume: 1674.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No