Information card for entry 1506370

Structure parameters

• Chemical name: 3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)-benzoic acid 2,4-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl) -phenyl ester
• Formula: C37 H49 N6 O9
• Calculated formula: C37 H25 N6 O9
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1cc(c(OC(=O)c2cc(ccc2)C2=N(=O)C(C([N]2=O)(C)C)(C)C)cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C.O=C(C)C
• Title of publication: Exchange interaction in covalently bonded biradical-monoradical composite molecules.
• Authors of publication: Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 8
• Pages of publication: 3303 - 3309
• a: 14.77 ± 0.007 Å
• b: 20.689 ± 0.009 Å
• c: 12.699 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3881 ± 3 ų
• Cell temperature: 233.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No