Information card for entry 4109347

Structure parameters

• Formula: C54 H58 B2 F8 Fe3 N10 O2
• Calculated formula: C54 H58 B2 F8 Fe3 N10 O2
• SMILES: [B](F)(F)(F)[F-].c1[n]2[Fe]345([n]6c(cc(cc6n6ccc[n]36)/C=C/[c]36[cH]7[cH]8[cH]9[cH]3[Fe]3%10%11%126789[cH]6[cH]%12[cH]%11[cH]%10[cH]36)n2cc1)[n]1c(cc(cc1n1ccc[n]41)/C=C/[c]12[cH]3[cH]4[cH]6[cH]1[Fe]17892346[cH]2[cH]9[cH]8[cH]7[cH]12)n1ccc[n]51.C(C)OCC.[B](F)(F)(F)[F-].C(C)OCC
• Title of publication: Magnetic Bistability and Single-Crystal-to-Single-Crystal Transformation Induced by Guest Desorption
• Authors of publication: Masayuki Nihei; Lingqin Han; Hiroki Oshio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5312 - 5313
• a: 25.544 ± 0.002 Å
• b: 32.347 ± 0.004 Å
• c: 12.809 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10584 ± 2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No