Information card for entry 7158427

Structure parameters

• Formula: C36 H34 S2
• Calculated formula: C36 H34 S2
• SMILES: S1Cc2c(cc(c(c2)C#Cc2ccccc2)CSCC23CC4CC(C1)(C2)CC(C4)C3)C#Cc1ccccc1
• Title of publication: Molecular tetrominoes: selective masking of the donor π-face to control the configuration of donor-acceptor complexes.
• Authors of publication: Sartucci, Jenna L.; Maity, Arindam; Mohanan, Manikandan; Bertke, Jeffery; Kertesz, Miklos; Gavvalapalli, Nagarjuna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 375 - 386
• a: 11.8779 ± 0.0006 Å
• b: 14.0953 ± 0.0007 Å
• c: 16.4691 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No