Information card for entry 7158425

Structure parameters

• Formula: C50 H54 S4
• Calculated formula: C50 H54 S4
• SMILES: S1Cc2cc(c(cc2)CSCC23CC4(C1)C[C@H](C2)C[C@@H](C4)C3)C#Cc1ccc(cc1)C#Cc1c2ccc(c1)CSCC13CC4(CSC2)C[C@H](C[C@@H](C1)C4)C3
• 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: 9.185 ± 0.007 Å
• b: 12.053 ± 0.009 Å
• c: 19.519 ± 0.014 Å
• α: 76.378 ± 0.012°
• β: 89.717 ± 0.012°
• γ: 89.993 ± 0.013°
• Cell volume: 2100 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.214
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.208
• Weighted residual factors for all reflections included in the refinement: 0.2547
• 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: No
• Has Fobs: No