Information card for entry 2021427

Structure parameters

• Chemical name: 2-[Bis(3-methyl-1<i>H</i>-indol-2-yl)methyl]-6-methylphenol dimethyl sulfoxide disolvate
• Formula: C30 H36 N2 O3 S2
• Calculated formula: C30 H36 N2 O3 S2
• SMILES: S(=O)(C)C.S(=O)(C)C.Oc1c(C(c2[nH]c3c(c2C)cccc3)c2[nH]c3c(c2C)cccc3)cccc1C
• Title of publication: Synthesis and crystal structures of some bis(3-methyl-1<i>H</i>-indol-2-yl)(salicyl)methanes
• Authors of publication: Cole, Wyatt; Hemmingson, Stephanie L.; Eisenberg, Audrey C.; Ulman, Catherine A.; Tanski, Joseph M.; Getzler, Yutan D. Y. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 65 - 69
• a: 9.0917 ± 0.0003 Å
• b: 9.0917 ± 0.0003 Å
• c: 68.392 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5653.2 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes