Information card for entry 7040295

Structure parameters

• Formula: C22 H26 F12 Fe N10 P2
• Calculated formula: C22 H26 F12 Fe N10 P2
• SMILES: c1cccc2CC[N]3=Cc4cn(C)n[n]4[Fe]453([n]12)[n]1ccccc1CC[N]4=Cc1cn(C)n[n]51.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structure, and spin crossover above room temperature of a mononuclear and related dinuclear double helicate iron(ii) complexes.
• Authors of publication: Hagiwara, Hiroaki; Tanaka, Tomoko; Hora, Shiori
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17132 - 17140
• a: 12.647 ± 0.003 Å
• b: 22.117 ± 0.004 Å
• c: 12.703 ± 0.004 Å
• α: 90°
• β: 119.722 ± 0.002°
• γ: 90°
• Cell volume: 3085.7 ± 1.3 ų
• Cell temperature: 448.15 K
• Ambient diffraction temperature: 448 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2253
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.434
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No