Information card for entry 4325965

Structure parameters

• Formula: C48 H50 Cl4 Cr2 N12 O2 Zn2
• Calculated formula: C48 H50 Cl4 Cr2 N12 O2 Zn2
• SMILES: [Zn]1(Cl)(Cl)[n]2ccccc2N2[Cr]345[Cr]67([Cl][Zn](Cl)([n]8ccccc8N6c6[n]4cccc6)[n]4ccccc4N7c4[n]5cccc4)([n]4c2cccc4)[n]2c(N3c3[n]1cccc3)cccc2.O(CC)CC.O1CCCC1
• 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: 12.6107 ± 0.0004 Å
• b: 15.2039 ± 0.0005 Å
• c: 16.3625 ± 0.0005 Å
• α: 62.579 ± 0.001°
• β: 70.665 ± 0.002°
• γ: 78.582 ± 0.002°
• Cell volume: 2623.8 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0345
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No