Information card for entry 7061734

Structure parameters

• Formula: C27 H28 O2 S8
• Calculated formula: C27 H28 O2 S8
• Title of publication: Studies of a bola-type bis(dithiafulvene) molecular system: synthesis, crystal structure, and electrochemical properties
• Authors of publication: Afzali, Azedeh; Tabasi, Zahra A.; Zhang, Baiyu H.; Zhao, Yuming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 38
• Pages of publication: 18133 - 18145
• a: 21.301 ± 0.0005 Å
• b: 5.21057 ± 0.00012 Å
• c: 13.062 ± 0.0003 Å
• α: 90°
• β: 98.392 ± 0.002°
• γ: 90°
• Cell volume: 1434.23 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No