Information card for entry 4338430

Structure parameters

• Formula: C36 H56 Mn N2 O4
• Calculated formula: C36 H56 Mn N2 O4
• SMILES: [N]123[Mn]45(Oc6c(cc(cc6C1)C(C)(C)C)C(C)(C)C)([N](CCO5)(Cc1cc(cc(C(C)(C)C)c1O4)C(C)(C)C)CC3)OCC2
• Title of publication: Water-Stable Manganese(IV) Complex of a N2O4-Donor Non-Schiff-Base Ligand: Synthesis, Structure, and Multifrequency High-Field Electron Paramagnetic Resonance Studies.
• Authors of publication: Dolai, Malay; Amjad, Asma; Debnath, Mainak; Tol, Johan van; Barco, Enrique Del; Ali, Mahammad
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5423 - 5428
• a: 14.0488 ± 0.0004 Å
• b: 9.9929 ± 0.0003 Å
• c: 24.7991 ± 0.0007 Å
• α: 90°
• β: 93.193 ± 0.002°
• γ: 90°
• Cell volume: 3476.1 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No