Information card for entry 4102667

Structure parameters

• Formula: C21 H28 N2 O2
• Calculated formula: C21 H28 N2 O2
• SMILES: O=[N](c1cc([N](=O)C(C)(C)C)cc(c1)c1cccc(c1)C)C(C)(C)C
• Title of publication: Organic Two-Step Spin-Transition-Like Behavior in a Linear S = 1 Array: 3'-Methylbiphenyl-3,5-diyl Bis(tert-butylnitroxide) and Related Compounds
• Authors of publication: Hirokazu Nishimaki; Takayuki Ishida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9598 - 9599
• a: 9.2411 ± 0.0005 Å
• b: 10.3875 ± 0.0002 Å
• c: 11.754 ± 0.0005 Å
• α: 110.621 ± 0.004°
• β: 96.472 ± 0.003°
• γ: 112.361 ± 0.004°
• Cell volume: 936.09 ± 0.09 ų
• Cell temperature: 116 K
• Ambient diffraction temperature: 116 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 significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No