Information card for entry 4325962

Structure parameters

• Formula: C42 H36 Cl6 Fe N12 W2
• Calculated formula: C42 H36 Cl6 Fe N12 W2
• SMILES: c1cccc2[n]1[Fe]134([n]5ccccc5N5[W]6781N2c1cccc[n]1[W]6([n]1c5cccc1)(Cl)([n]1c(cccc1)N7c1cccc[n]31)[n]1c(N8c2[n]4cccc2)cccc1)Cl.ClCCl.C(Cl)Cl
• Title of publication: Group 6 Complexes with Iron and Zinc Heterometals: Understanding the Structural, Spectroscopic, and Electrochemical Properties of a Complete Series of M M...M' Compounds
• Authors of publication: Michael Nippe; Eckhard Bill; John F. Berry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7650 - 7661
• a: 18.9738 ± 0.0017 Å
• b: 16.1435 ± 0.0014 Å
• c: 15.9095 ± 0.0014 Å
• α: 90°
• β: 112.823 ± 0.001°
• γ: 90°
• Cell volume: 4491.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No