Information card for entry 7244938

Structure parameters

• Chemical name: BTDS-tBuA
• Formula: C14 H18 N O3 S2
• Calculated formula: C14 H18 N O3 S2
• 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: 6.3519 ± 0.0006 Å
• b: 6.3675 ± 0.0005 Å
• c: 21.247 ± 0.0011 Å
• α: 86.182 ± 0.005°
• β: 83.257 ± 0.006°
• γ: 63.396 ± 0.009°
• Cell volume: 762.95 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No