Information card for entry 4123792

Structure parameters

• Formula: C56 H42 Cl4 Fe2 N4 O6
• Calculated formula: C56 H42 Cl4 Fe2 N4 O6
• 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: 10.0394 ± 0.0003 Å
• b: 10.2786 ± 0.0004 Å
• c: 12.2513 ± 0.0005 Å
• α: 89.019 ± 0.003°
• β: 80.442 ± 0.003°
• γ: 75.736 ± 0.003°
• Cell volume: 1207.87 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0491
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No