Information card for entry 7129205

Structure parameters

• Chemical name: 4,4'-(4,11-dipropylbenzo[5,6][1,4]dithiino[2,3-b]thianthrene-2,9-diyl)dipyridine
• Formula: C34 H28 N2 S4
• Calculated formula: C34 H28 N2 S4
• Title of publication: A Self-assembled M2L2 Truncated Square and its Application as a Container for Fullerenes
• Authors of publication: Yuan, Jun; Lv, Wanqian; Li, Anquan; Zhu, Kelong
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 8.028 ± 0.0001 Å
• b: 10.8723 ± 0.0002 Å
• c: 37.5335 ± 0.0005 Å
• α: 90°
• β: 94.368 ± 0.001°
• γ: 90°
• Cell volume: 3266.51 ± 0.08 ų
• Cell temperature: 223 ± 0.1 K
• Ambient diffraction temperature: 223 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No