Information card for entry 1516499

Structure parameters

• Formula: C38 H36 P2 S2
• Calculated formula: C38 H36 P2 S2
• SMILES: [P@]1(=S)(c2cc(ccc2c2c1cc1c3c([P@@](=S)(c1c2)c1ccccc1)cc(cc3)CCCC)CCCC)c1ccccc1.[P@@]1(=S)(c2cc(ccc2c2c1cc1c3c([P@](=S)(c1c2)c1ccccc1)cc(cc3)CCCC)CCCC)c1ccccc1
• Title of publication: Synthesis of π-Extended Dibenzophospholes by Intramolecular Radical Cyclization and Their Properties.
• Authors of publication: Furukawa, Shunsuke; Haga, Shunsuke; Kobayashi, Junji; Kawashima, Takayuki
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 3228 - 3231
• a: 10.201 ± 0.005 Å
• b: 19.08 ± 0.009 Å
• c: 16.886 ± 0.008 Å
• α: 90°
• β: 98.7827 ± 0.0017°
• γ: 90°
• Cell volume: 3248 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No