Information card for entry 4036140

Structure parameters

• Formula: C58 H84 B2 P2 S4
• Calculated formula: C58 H84 B2 P2 S4
• SMILES: c1(cc2c3c4c5c6c7cc([P](C8CCCCC8)(C8CCCCC8)[BH3])sc7ccc6sc5c(c(c4sc3ccc2s1)CCC)CCC)[P](C1CCCCC1)(C1CCCCC1)[BH3].CCCCCC
• 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: 10.0104 ± 0.0014 Å
• b: 13.3519 ± 0.0019 Å
• c: 23.116 ± 0.003 Å
• α: 82.239 ± 0.003°
• β: 89.817 ± 0.003°
• γ: 68.13 ± 0.002°
• Cell volume: 2837.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No