Information card for entry 7037261

Structure parameters

• Common name: mesitylpyridinediyl bisnitroxide
• Chemical name: MesPyBN
• Formula: C22 H31 N3 O2
• Calculated formula: C22 H31 N3 O2
• SMILES: O=[N](c1nc([N](=O)C(C)(C)C)cc(c1)c1c(cc(cc1C)C)C)C(C)(C)C
• Title of publication: A designed room-temperature triplet ligand from pyridine-2,6-diyl bis(tert-butyl nitroxide).
• Authors of publication: Kawakami, Hinako; Tonegawa, Asato; Ishida, Takayuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1306 - 1309
• a: 10.089 ± 0.006 Å
• b: 9.896 ± 0.005 Å
• c: 21.005 ± 0.013 Å
• α: 90°
• β: 97.91 ± 0.05°
• γ: 90°
• Cell volume: 2077 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No