Information card for entry 7061735

Structure parameters

• Formula: C22 H22 O3 S4
• Calculated formula: C22 H22 O3 S4
• SMILES: S1C(=C(SC1=Cc1ccc(OCCCOc2ccc(cc2)C=O)cc1)SC)SC
• 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: 12.7578 ± 0.0002 Å
• b: 13.5031 ± 0.0002 Å
• c: 15.2145 ± 0.0002 Å
• α: 93.661 ± 0.001°
• β: 114.217 ± 0.001°
• γ: 113.636 ± 0.002°
• Cell volume: 2106.48 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0969
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.238
• Weighted residual factors for all reflections included in the refinement: 0.2536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No