Information card for entry 1556052

Structure parameters

• Formula: C204 H280 N24 O20 S12
• Calculated formula: C203.999 H279.998 N24 O19.9996 S11.9996
• Title of publication: 8-Propyldithieno[3,2-b:2',3'-e]pyridine-3,5-diamine (DITIPIRAM) Derivatives as Neutral Receptors Tailored for Binding of Carboxylates.
• Authors of publication: Cholewiak, Agnieszka; Tycz, Agnieszka; Jurczak, Janusz
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 3001 - 3004
• a: 22.6919 ± 0.0017 Å
• b: 27.504 ± 0.002 Å
• c: 32.801 ± 0.002 Å
• α: 90°
• β: 93.8825 ± 0.0019°
• γ: 90°
• Cell volume: 20425 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No