Information card for entry 4121185

Structure parameters

• Formula: C50 H68 P2
• Calculated formula: C50 H68 P2
• SMILES: [C]1(c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)P(c2ccccc2)[C](c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)P1c1ccccc1
• Title of publication: Direct Arylations for Study of the Air-Stable P-Heterocyclic Biradical: From Wide Electronic Tuning to Characterization of the Localized Radicalic Electrons
• Authors of publication: Shigekazu Ito; Yasuhiro Ueta; Trang Thi Thu Ngo; Makoto Kobayashi; Daisuke Hashizume; Jun-ichi Nishida; Yoshiro Yamashita; Koichi Mikami
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17610 - 17616
• a: 8.6852 ± 0.0001 Å
• b: 11.6707 ± 0.0002 Å
• c: 11.6814 ± 0.0001 Å
• α: 67.538 ± 0.0007°
• β: 89.0645 ± 0.0007°
• γ: 84.039 ± 0.0001°
• Cell volume: 1087.96 ± 0.02 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No