Information card for entry 7037262

Structure parameters

• Common name: mesitylpyridinediyl bisnitroxide yttrium complex
• Chemical name: Y-MesPyBN
• Formula: C37 H34 F18 N3 O8 Y
• Calculated formula: C37 H34 F18 N3 O8 Y
• SMILES: [Y]12345(ON(c6[n]5c(N(O1)C(C)(C)C)cc(c6)c1c(cc(cc1C)C)C)C(C)(C)C)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F
• 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: 11.7495 ± 0.0009 Å
• b: 29.1245 ± 0.0018 Å
• c: 12.9481 ± 0.001 Å
• α: 90°
• β: 91.279 ± 0.005°
• γ: 90°
• Cell volume: 4429.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No