Information card for entry 4326599

Structure parameters

• Common name: FeCr2(dpa)4Cl(OTf)*2CH2Cl2
• Formula: C43 H36 Cl5 Cr2 F3 Fe N12 O3 S
• Calculated formula: C43 H36 Cl5 Cr2 F3 Fe N12 O3 S
• SMILES: [Cr]12345[Cr]678([n]9ccccc9N2c2[n]([Fe]1([n]1c(N3c3[n]6cccc3)cccc1)([n]1c(N4c3[n]7cccc3)cccc1)([n]1c(N5c3[n]8cccc3)cccc1)Cl)cccc2)OS(=O)(=O)C(F)(F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Remote Effects of Axial Ligand Substitution in Heterometallic Cr\τbCr...M Chains
• Authors of publication: Michael Nippe; Yevgeniya Turov; John F. Berry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10592 - 10599
• a: 18.9608 ± 0.0016 Å
• b: 16.9505 ± 0.0015 Å
• c: 15.6072 ± 0.0013 Å
• α: 90°
• β: 109.088 ± 0.001°
• γ: 90°
• Cell volume: 4740.3 ± 0.7 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 9
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No