Information card for entry 4101735

Structure parameters

• Chemical name: 2-(4,5,6,7-Tetrafluorobenzimidazol-2-yl)-4,4,5,5-tetramethyl- 4,5-dihydro-1H-imidazole-3-oxide-1-oxyl
• Formula: C14 H13 F4 N4 O2
• Calculated formula: C14 H13 F4 N4 O2
• SMILES: Fc1c2[nH]c(nc2c(F)c(F)c1F)C1=N(=O)C(C([N]1=O)(C)C)(C)C
• Title of publication: 2-(4,5,6,7-Tetrafluorobenzimidazol-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1- H-imidazole-3-oxide-1-oxyl, a hydrogen-bonded organic quasi-1D ferromagnet.
• Authors of publication: Murata, Hidenori; Miyazaki, Yuji; Inaba, Akira; Paduan-Filho, Armando; Bindilatti, Valdir; Jr, Nei Fernandes Oliveira; Delen, Zeynep; Lahti, Paul M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 186 - 194
• a: 8.654 ± 0.0004 Å
• b: 20.971 ± 0.0009 Å
• c: 8.85 ± 0.0004 Å
• α: 90°
• β: 110.397 ± 0.002°
• γ: 90°
• Cell volume: 1505.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No