Information card for entry 4330505

Structure parameters

• Formula: C57 H58 Co3 N6 P2
• Calculated formula: C57 H58 Co3 N6 P2
• SMILES: C1C2(C[N]34c5ccccc5[N]5(c6ccccc6)[Co]6783[N]1(c1ccccc1N6c1ccccc1)[Co]137([N]6(C2)c2ccccc2[N]1(c1ccccc1)[Co]45836[P](C)(C)c1ccccc1)[P](C)(C)c1ccccc1)C
• 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: 18.2484 ± 0.0017 Å
• b: 12.8958 ± 0.0012 Å
• c: 41.2 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9695.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No