Information card for entry 4121184

Structure parameters

• Formula: C53 H87 N5 P2
• Calculated formula: C53 H87 N5 P2
• 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: 9.4039 ± 0.0005 Å
• b: 15.7033 ± 0.0008 Å
• c: 19.3399 ± 0.001 Å
• α: 70.5365 ± 0.0015°
• β: 82.3034 ± 0.0017°
• γ: 88.2449 ± 0.0018°
• Cell volume: 2668.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1015
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.363
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No