Information card for entry 4111793

Structure parameters

• Formula: C37 H45 P S
• Calculated formula: C37 H45 P S
• SMILES: S1C(=Pc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C=CC1=C(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Phosphaquinomethane and Phosphathienoquinomethanes, and Their Anion Radicals
• Authors of publication: Fumiki Murakami; Shigeru Sasaki; Masaaki Yoshifuji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 8926 - 8927
• a: 10.595 ± 0.006 Å
• b: 18.095 ± 0.004 Å
• c: 16.82 ± 0.003 Å
• α: 90°
• β: 96.04 ± 0.02°
• γ: 90°
• Cell volume: 3207 ± 2 ų
• Cell temperature: 125.2 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 significantly intense reflections: 0.0351
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No