Information card for entry 4109782

Structure parameters

• Formula: C50.5 H65 Cl1.5 Co F12 N4 O14.25
• Calculated formula: C50.494 H64.988 Cl1.506 Co F12 N4 O14.247
• Title of publication: Conformationally Constrained, Stable, Triplet Ground State (S=1) Nitroxide Diradicals. Antiferromagnetic Chains of S=1 Diradicals
• Authors of publication: Andrzej Rajca; Masahiro Takahashi; Maren Pink; Gaëlle Spagnol; Suchada Rajca
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10159 - 10170
• a: 12.046 ± 0.0017 Å
• b: 14.3395 ± 0.0019 Å
• c: 18.279 ± 0.003 Å
• α: 85.068 ± 0.003°
• β: 87.92 ± 0.003°
• γ: 68.748 ± 0.003°
• Cell volume: 2931.7 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No