Information card for entry 7715324

Structure parameters

• Formula: C64 H66 B Fe N8 O2
• Calculated formula: C64 H66 B Fe N8 O2
• Title of publication: Impact of flexible hexyl chain ordering in a mononuclear spin crossover iron(III) complex.
• Authors of publication: Hagiwara, Hiroaki; Sonoda, Kento
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 5851 - 5860
• a: 14.3314 ± 0.0004 Å
• b: 14.6187 ± 0.0005 Å
• c: 16.0247 ± 0.0003 Å
• α: 98.737 ± 0.002°
• β: 95.692 ± 0.002°
• γ: 119.179 ± 0.003°
• Cell volume: 2838.25 ± 0.17 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No