Information card for entry 4306568

Structure parameters

• Common name: Fe2L7bMeIm8HS/LS
• Formula: C62 H78 Fe2 N20 O8
• Calculated formula: C62 H78 Fe2 N20 O8
• SMILES: C1(=C(C=[N]2c3c([N]4[Fe]2([n]2cn(cc2)C)([n]2cn(cc2)C)(O1)OC(=C(C=4)C(=O)C)C)cc1c(c3)[N]2=CC(=C(O[Fe]32([N]1=CC(=C(O3)C)C(=O)C)([n]1cn(cc1)C)[n]1cn(cc1)C)C)C(=O)C)C(=O)C)C.n1cn(cc1)C.n1cn(cc1)C.n1cn(cc1)C.n1cn(cc1)C
• Title of publication: Synthesis and Characterization of a Dinuclear Iron(II) Spin Crossover Complex with Wide Hysteresis
• Authors of publication: Birgit Weber; Eike S. Kaps; Jaroslava Obel; Klaus Achterhold; Fritz G. Parak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10779 - 10787
• a: 10.144 ± 0.002 Å
• b: 13.415 ± 0.003 Å
• c: 13.869 ± 0.004 Å
• α: 114.21 ± 0.02°
• β: 109.45 ± 0.02°
• γ: 91.36 ± 0.02°
• Cell volume: 1594.7 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No