Information card for entry 4328873

Structure parameters

• Formula: C104 H244 Cl2 Li22 Mn2 N24 O4
• Calculated formula: C104 H244 Cl2 Li22 Mn2 N24 O4
• SMILES: [Mn]12(#N)[N]3([Li]4([N]2([Li]25[N]1([Li]3([O]1CCCC1)[Cl]45[Li]13[Cl]42[Li]2([N]5([Mn](#N)([N]1([Li]45[O]1CCCC1)C(C)(C)C)[N]32C(C)(C)C)C(C)(C)C)[O]1CCCC1)C(C)(C)C)C(C)(C)C)[O]1CCCC1)C(C)(C)C.[Li]12[N]3([Li]4[N]1([Li]1[N]4([Li]4[N]1([Li]1[N]4([Li]4[N]1([Li]1[N]4([Li]3[N]21C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[Li]12[N]3([Li]4[N]1([Li]1[N]4([Li]4[N]1([Li]1[N]4([Li]4[N]1([Li]1[N]4([Li]3[N]21C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of a High-Valent, Four-Coordinate Manganese Cubane Cluster with a Pendant Mn Atom: Photosystem II-Inspired Manganese-Nitrogen Clusters
• Authors of publication: Shivaiah Vaddypally; Sandeep K. Kondaveeti; Michael J. Zdilla
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3950 - 3952
• a: 11.418 ± 0.004 Å
• b: 13.342 ± 0.004 Å
• c: 27.759 ± 0.009 Å
• α: 78.328 ± 0.006°
• β: 85.817 ± 0.006°
• γ: 65.893 ± 0.006°
• Cell volume: 3780 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.076
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No