Information card for entry 4028255

Structure parameters

• Chemical name: 2-[4,5-Bis(propylthio)-1,3-dithiol-2-ylidene]- 5-(4-methoxyphenyl)-5H-1,3-dithiolo[4,5-c]pyrrole
• Formula: C21 H23 N O S6
• Calculated formula: C21 H23 N O S6
• Title of publication: Rationally Designed Calix[4]arene-Pyrrolotetrathiafulvalene Receptors for Electron-Deficient Neutral Guests
• Authors of publication: Matthias H. Düker; Hannes Schäfer; Matthias Zeller; Vladimir A. Azov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4905 - 4912
• a: 10.8196 ± 0.0009 Å
• b: 12.0793 ± 0.001 Å
• c: 19.096 ± 0.0016 Å
• α: 72.509 ± 0.001°
• β: 89.47 ± 0.001°
• γ: 70.382 ± 0.001°
• Cell volume: 2230.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No