Information card for entry 4330498

Structure parameters

• Formula: C38 H39 Mn3 N9
• Calculated formula: C38 H39 Mn3 N9
• SMILES: [Mn]12345([Mn]6789([Mn]%10%11%121([N]7(CC(C)(C[N]26c1ccccc1[NH]48)C[N]3%10c1ccccc1[NH]5%12)c1ccccc1[NH]9%11)[n]1ccccc1)[n]1ccccc1)[n]1ccccc1
• Title of publication: Trigonal Mn3 and Co3 Clusters Supported by Weak-Field Ligands: A Structural, Spectroscopic, Magnetic, and Computational Investigation into the Correlation of Molecular and Electronic Structure
• Authors of publication: Alison R. Fout; Dianne J. Xiao; Qinliang Zhao; T. David Harris; Evan R. King; Emily V. Eames; Shao-Liang Zheng; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10290 - 10299
• a: 19.113 ± 0.0011 Å
• b: 19.1558 ± 0.0011 Å
• c: 39.478 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14453.9 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No