Information card for entry 7130165

Structure parameters

• Formula: C10 H27 Mo2 N3 O2 Se6
• Calculated formula: C10 H27 Mo2 N3 O2 Se6
• SMILES: [Mo]123([Mo]4([Se]1)([Se]2)([Se][Se]4)=O)([Se][Se]3)=O.[N+](C)(C)(C)C.[N+](C)(C)(C)C.N#CC
• Title of publication: Mechanistic insights of molecular metal polyselenides for catalytic hydrogen generation
• Authors of publication: Elliott, Alexander; McAllister, James; Masaityte, Liudvika; Segado-Centellas, Mireia; Long, De-Liang; Ganin, Alexey Y.; Song, Yu-Fei; Bo, Carles; Miras, Haralampos N.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 18.614 ± 0.01 Å
• b: 11.422 ± 0.006 Å
• c: 11.422 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2428.4 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No