Information card for entry 7106250

Structure parameters

• Common name: Fe2(OEP-CH2-CH2-OEP)(OSO2CF3)2.C6H6
• Formula: C88 H102 F6 Fe2 N8 O6 S2
• Calculated formula: C88 H102 F6 Fe2 N8 O6 S2
• SMILES: c12=C(c3[n]4[Fe]56(n2c(=Cc2c(c(c(=Cc7n6c(c(c7CC)CC)C=c4c(c3CC)CC)[n]52)CC)CC)c(c1CC)CC)OS(=O)(=O)C(F)(F)F)CCC1=c2c(c(c3C=c4c(c(c5=Cc6[n]7c(=Cc8n(c1c(c8CC)CC)[Fe]7([n]23)(n45)OS(=O)(=O)C(F)(F)F)c(c6CC)CC)CC)CC)CC)CC.c1ccccc1.c1ccccc1
• Title of publication: Control of spins by ring deformation in a diiron(III)bisporphyrin: reversal of ClO4- and CF3SO3-ligand field strength in the magnetochemical series
• Authors of publication: Susovan Bhowmik; Sudip Kumar Ghosh; Sankar Prasad Rath
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4790
• a: 12.438 ± 0.002 Å
• b: 12.469 ± 0.002 Å
• c: 13.7 ± 0.003 Å
• α: 97.789 ± 0.003°
• β: 102.789 ± 0.003°
• γ: 91.42 ± 0.004°
• Cell volume: 2049.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No