Information card for entry 1549310

Structure parameters

• Formula: C50 H103 K Mn O14
• Calculated formula: C50 H103 K Mn O14
• SMILES: [Mn](=O)(OC(C(C)(C)C)(C)C(C)(C)C)(OC(C(C)(C)C)(C(C)(C)C)C)OC(C(C)(C)C)(C(C)(C)C)C.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1CC[O]5CC[O]6CC[O]7CC[O]8CC1
• Title of publication: Structurally characterized terminal manganese(iv) oxo tris(alkoxide) complex.
• Authors of publication: Halbach, Robert L.; Gygi, David; Bloch, Eric D.; Anderson, Bryce L.; Nocera, Daniel G.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 4524 - 4528
• a: 11.5253 ± 0.0008 Å
• b: 16.1662 ± 0.0011 Å
• c: 16.7311 ± 0.0012 Å
• α: 81.943 ± 0.001°
• β: 88.463 ± 0.001°
• γ: 69.635 ± 0.001°
• Cell volume: 2892.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No