Information card for entry 2312074

Structure parameters

• Chemical name: (2,6-Diisopropyldinaphtho[2,1-<i>d</i>:1',2'-<i>f</i>][1,3]dithiepin-4-yl)(phenyl)methanol atropisomer
• Formula: C34 H32 O S2
• Calculated formula: C34 H32 O S2
• Title of publication: Syntheses and crystal structure of a (2,6-diiso-propyldi-naphtho-[2,1-<i>d</i>:1',2'-<i>f</i>][1,3]dithiepin-4-yl)(phen-yl)methanol atropisomer.
• Authors of publication: Beare, Neil; Painter, Gavin F.; McAdam, C. John
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 3
• Pages of publication: 241 - 245
• a: 11.874 ± 0.004 Å
• b: 19.579 ± 0.007 Å
• c: 24.374 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5666 ± 3 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes