Information card for entry 4102165

Structure parameters

• Formula: C50 H80 Mn6 N4 O19 Se6
• Calculated formula: C50 H80 Mn6 N4 O19 Se6
• SMILES: C(#[O])[Mn]123(C#[O])(C#[O])C(=O)[Mn]451(C#[O])(C#[O])[Se]2[Mn](C#[O])(C#[O])(C#[O])([Se]34)[Se]5O[Se]1[Mn]2(C#[O])(C#[O])(C#[O])[Se]3[Mn]45(C#[O])(C#[O])(C#[O])C(=O)[Mn]134(C#[O])(C#[O])[Se]25.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC
• Title of publication: Selective Insertion of Oxygen and Selenium into an Electron-Precise Paramagnetic Selenium-Manganese Carbonyl Cluster [Se6Mn6(CO)18]4-
• Authors of publication: Minghuey Shieh; Chia-Hua Ho; Wen-Shyan Sheu; Horng-Wen Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4032 - 4033
• a: 11.7889 ± 0.0003 Å
• b: 17.6115 ± 0.0004 Å
• c: 17.7074 ± 0.0004 Å
• α: 89.438 ± 0.001°
• β: 88.132 ± 0.001°
• γ: 72.987 ± 0.001°
• Cell volume: 3513.66 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No