Information card for entry 4115728

Structure parameters

• Common name: Adamantyl bisnitroxide
• Formula: C31 H40 N2 O2
• Calculated formula: C31 H40 N2 O2
• SMILES: O=[N](C(C)(C)C)c1ccc(cc1)/C(=C/1C2CC3CC1CC(C3)C2)c1ccc([N](=O)C(C)(C)C)cc1
• Title of publication: Observation of a Hysteretic Phase Transition in a Crystalline Dinitroxide Biradical That Leads to Magnetic Bistability
• Authors of publication: David A. Shultz; Rosario M. Fico; Paul D. Boyle; Jeff W. Kampf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 10403 - 10404
• a: 6.2271 ± 0.0016 Å
• b: 12.17 ± 0.003 Å
• c: 17.882 ± 0.004 Å
• α: 99.872 ± 0.005°
• β: 99.659 ± 0.005°
• γ: 95.631 ± 0.005°
• Cell volume: 1304.9 ± 0.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No