Information card for entry 1502137

Structure parameters

• Common name: 15b-thiophospha-3,4,12,13-tetrahydroacenaphtho[5,6-ab]cyclopenta[lm]perylene
• Formula: C30 H19 P S
• Calculated formula: C30 H19 P S
• SMILES: P12(=S)c3ccc4CCc5ccc(c3c45)c3c1c(ccc3)c1ccc3CCc4ccc2c1c34
• Title of publication: Tandem phospha-Friedel-Crafts reaction toward curved π-conjugated frameworks with a phosphorus ring junction.
• Authors of publication: Hatakeyama, Takuji; Hashimoto, Sigma; Nakamura, Masaharu
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2130 - 2133
• a: 8.1709 ± 0.0008 Å
• b: 11.9296 ± 0.0008 Å
• c: 20.3704 ± 0.0018 Å
• α: 90.222 ± 0.003°
• β: 93.98 ± 0.005°
• γ: 91.528 ± 0.008°
• Cell volume: 1980.1 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.2419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No