Information card for entry 1502135

Structure parameters

• Common name: 15b-(thiophospha)naphtho[1,8-ab]perylene
• Formula: C26 H15 P S
• Calculated formula: C26 H15 P S
• SMILES: S=P12c3cccc4cccc(c34)c3c1c(ccc3)c1cccc3cccc2c13
• 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: 8.854 ± 0.003 Å
• b: 17.03 ± 0.005 Å
• c: 12.111 ± 0.004 Å
• α: 90°
• β: 96.124 ± 0.005°
• γ: 90°
• Cell volume: 1815.7 ± 1 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No