Information card for entry 7226781

Structure parameters

• Formula: C26 H34 Co N4 O4
• Calculated formula: C26 H34 Co N4 O4
• SMILES: [Co]12345[N]6(CC[N]1(CC6)CCC[N]3=Cc1cccc(OC)c1O5)CCC[N]2=Cc1cccc(OC)c1O4
• Title of publication: Magnetic anisotropy of a Co(II) single ion magnet with distorted trigonal prismatic coordination: theory and experiment.
• Authors of publication: Peng, Yan; Bodenstein, Tilmann; Fink, Karin; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 43
• Pages of publication: 30135 - 30143
• a: 16.1119 ± 0.0011 Å
• b: 7.0151 ± 0.0006 Å
• c: 21.1805 ± 0.0014 Å
• α: 90°
• β: 96.396 ± 0.005°
• γ: 90°
• Cell volume: 2379.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No