Information card for entry 2108607

Structure parameters

• Formula: C36 H58 O4
• Calculated formula: C36 H58 O4
• SMILES: c1cc(c(cc1c1ccc(c(c1)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC
• Title of publication: Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle
• Authors of publication: Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 22.486 ± 0.002 Å
• b: 8.8585 ± 0.0009 Å
• c: 8.3874 ± 0.0008 Å
• α: 90°
• β: 96.221 ± 0.003°
• γ: 90°
• Cell volume: 1660.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes