Information card for entry 7236901

Structure parameters

• Chemical name: 2-(4-{4-[4-(1-oxyl-3-oxo-4,4,5,5-tetramethyl-4H,5H-imidazolin-2-yl) -phenyl]buta-1,3-diyn-1-yl}phenyl)-4,4,5,5-tetramethyl-imidazoline-1-oxyl
• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• Title of publication: Spin-dimer networks: engineering tools to adjust the magnetic interactions in biradicals
• Authors of publication: Borozdina, Yulia B.; Mostovich, Evgeny A.; Cong, Pham Thanh; Postulka, Lars; Wolf, Bernd; Lang, Michael; Baumgarten, Martin
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 35
• Pages of publication: 9053
• a: 6.6883 ± 0.0002 Å
• b: 10.3043 ± 0.0004 Å
• c: 18.2359 ± 0.0005 Å
• α: 90°
• β: 93.231 ± 0.002°
• γ: 90°
• Cell volume: 1254.79 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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 all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No