Information card for entry 4036141

Structure parameters

• Formula: C44 H62 B2 P2 S4
• Calculated formula: C44 H62 B2 P2 S4
• SMILES: c1(cc2c3c4c5c6c7cc([P](CCCC)(CCCC)[BH3])sc7ccc6sc5c(c(c4sc3ccc2s1)CCC)CCC)[P](CCCC)(CCCC)[BH3]
• Title of publication: Chiral thiahelicene-based alkyl phosphine-borane complexes: synthesis, X-ray characterization, and theoretical and experimental investigations of optical properties.
• Authors of publication: Dova, Davide; Cauteruccio, Silvia; Prager, Stefan; Dreuw, Andreas; Graiff, Claudia; Licandro, Emanuela
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3921 - 3928
• a: 9.9438 ± 0.0016 Å
• b: 17.258 ± 0.003 Å
• c: 27.89 ± 0.005 Å
• α: 90°
• β: 98.592 ± 0.003°
• γ: 90°
• Cell volume: 4732.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2783
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No