Information card for entry 4508065

Structure parameters

• Formula: C28 H22 F8 I4 N O3
• Calculated formula: C28 H22 F8 I4 N O3
• SMILES: c1(c(c(c(c(c1F)F)F)F)I)I.c1(c(c(c(c(c1F)F)F)F)I)I.c1ccccc1C(=O)OC1CC(C)(C)[N](C(C)(C)C1)=O
• Title of publication: Modulating Crystal Packing and Magnetic Properties of Nitroxide Free Radicals by Halogen Bonding
• Authors of publication: Pang, Xue; Zhao, Xiao Ran; Wang, Hui; Sun, Hao-Ling; Jin, Wei Jun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3739
• a: 9.8175 ± 0.0006 Å
• b: 13.4664 ± 0.0008 Å
• c: 14.4858 ± 0.0008 Å
• α: 113.295 ± 0.001°
• β: 95.788 ± 0.001°
• γ: 105.232 ± 0.001°
• Cell volume: 1651.29 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No