Information card for entry 1514939

Structure parameters

• Formula: C68 H63 Fe3 N9
• Calculated formula: C68 H63 Fe3 N9
• SMILES: [Fe]12345([Fe]6789([Fe]%10%11%121([N]6(CC(C)(C[N]2%10c1ccccc1[N]4%12c1ccccc1)C[N]37c1ccccc1[N]59c1ccccc1)c1ccccc1[N]8%11c1ccccc1)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Modulation of magnetic behavior via ligand-field effects in the trigonal clusters (PhL)Fe3L*3 (L* = thf, py, PMe2Ph)
• Authors of publication: Eames, Emily V.; Harris, T. David; Betley, Theodore A.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 407
• a: 11.8394 ± 0.0018 Å
• b: 13.037 ± 0.002 Å
• c: 19.508 ± 0.003 Å
• α: 73.852 ± 0.003°
• β: 86.214 ± 0.003°
• γ: 75.811 ± 0.003°
• Cell volume: 2804 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No