Information card for entry 4325960

Structure parameters

• Formula: C42 H36 Cl6 Fe Mo2 N12
• Calculated formula: C42 H36 Cl6 Fe Mo2 N12
• SMILES: [n]12ccccc1N1c3[n](cccc3)[Mo]345([n]6ccccc6N6c7[n](cccc7)[Fe]782(Cl)[Mo]136(N(c1[n]7cccc1)c1[n]4cccc1)N(c1[n]8cccc1)c1[n]5cccc1)Cl.C(Cl)Cl.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: 18.99 ± 0.002 Å
• b: 16.1333 ± 0.0017 Å
• c: 15.8462 ± 0.0017 Å
• α: 90°
• β: 112.345 ± 0.001°
• γ: 90°
• Cell volume: 4490.3 ± 0.8 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: 0.0505
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No