Information card for entry 2020075

Structure parameters

• Chemical name: 2,2''-Bis(hydroxydiphenylmethyl)-1,1':4',1''-terphenyl
• Formula: C44 H34 O2
• Calculated formula: C44 H34 O2
• SMILES: OC(c1ccccc1)(c1ccccc1)c1ccccc1c1ccc(cc1)c1ccccc1C(O)(c1ccccc1)c1ccccc1
• Title of publication: Two terphenyl-based diol hosts and corresponding solvent inclusions with dimethylformamide and acetonitrile
• Authors of publication: Klien, Hendrik; Seichter, Wilhelm; Skobridis, Konstantinos; Weber, Edwin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• a: 10.7466 ± 0.0003 Å
• b: 10.7589 ± 0.0003 Å
• c: 15.0842 ± 0.0004 Å
• α: 103.436 ± 0.002°
• β: 93.315 ± 0.002°
• γ: 108.019 ± 0.002°
• Cell volume: 1597.19 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes