Information card for entry 2023256

Structure parameters

• Chemical name: 2,2'-Diisobutoxy-1,1'-binaphthalene
• Formula: C28 H30 O2
• Calculated formula: C28 H30 O2
• SMILES: O(CC(C)C)c1c(c2c(OCC(C)C)ccc3c2cccc3)c2c(cc1)cccc2
• Title of publication: Synthesis, non-spherical structure refinement and Hirshfeld surface analysis of racemic 2,2′-diisobutoxy-1,1′-binaphthalene
• Authors of publication: Coulibaly, Pénayori Marie-Aimée; Ziki, Eric; Bisseyou, Yvon Bibila Mayaya; Camara, Tchambaga Etienne; Coulibaly, Souleymane; Sissouma, Drissa
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 11.3889 ± 0.0008 Å
• b: 15.6537 ± 0.0011 Å
• c: 12.5193 ± 0.0009 Å
• α: 90°
• β: 99.92 ± 0.002°
• γ: 90°
• Cell volume: 2198.6 ± 0.3 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0352
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0755
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No