Information card for entry 4123591

Structure parameters

• Formula: C82 H53.59 Fe2 O14 S2
• Calculated formula: C82 H53.58 Fe2 O14 S2
• Title of publication: Switching closed-shell to open-shell phenalenyl: toward designing electroactive materials.
• Authors of publication: Pariyar, Anand; Vijaykumar, Gonela; Bhunia, Mrinal; Dey, Suman Kr; Singh, Santosh K.; Kurungot, Sreekumar; Mandal, Swadhin K.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 5955 - 5960
• a: 12.1833 ± 0.0005 Å
• b: 15.084 ± 0.0007 Å
• c: 19.3377 ± 0.0008 Å
• α: 68.159 ± 0.004°
• β: 76.357 ± 0.003°
• γ: 85.68 ± 0.003°
• Cell volume: 3205.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No