Information card for entry 7244936

Structure parameters

• Chemical name: BTDBS-nBuA
• Formula: C28 H36 N2 O6 S4
• Calculated formula: C28 H36 N2 O6 S4
• Title of publication: Systematic arrangement control of functional organic molecules
• Authors of publication: Akai, Ryota; Oka, Kouki; Nishida, Ryunosuke; Tohnai, Norimitsu
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 28.773 ± 0.004 Å
• b: 7.4823 ± 0.0005 Å
• c: 7.5607 ± 0.0005 Å
• α: 90°
• β: 91.416 ± 0.009°
• γ: 90°
• Cell volume: 1627.2 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1243
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.2346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No