Information card for entry 4001581

Structure parameters

• Common name: beta-phase BPBN
• Chemical name: biphenyl-3,5-diyl bis(tert-butyl nitroxide)
• Formula: C20 H26 N2 O2
• Calculated formula: C20 H26 N2 O2
• SMILES: O=[N](C(C)(C)C)c1cc(cc(c1)[N](C(C)(C)C)=O)c1ccccc1
• Title of publication: Bistable Polymorphs Showing Diamagnetic and Paramagnetic States of an Organic Crystalline Biradical Biphenyl-3,5-diyl Bis(tert-butylnitroxide)
• Authors of publication: Nishimaki, Hirokazu; Mashiyama, Shinichiro; Yasui, Masanori; Nogami, Takashi; Ishida, Takayuki
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3602
• a: 29.272 ± 0.0019 Å
• b: 11.7396 ± 0.0007 Å
• c: 11.2259 ± 0.0007 Å
• α: 90°
• β: 110.548 ± 0.003°
• γ: 90°
• Cell volume: 3612.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No