Information card for entry 4133381

Structure parameters

• Formula: C54 H34 Mo6 N6 O18 S8
• Calculated formula: C54 H36 Mo6 N6 O18 S8
• SMILES: [Mo]1234([S]5[Mo]67(S[Mo]85(S2)(Oc2c(cc5O[Mo]9%10([S]%11[Mo]%12(S[Mo]%13%11(S9)(Oc9c(cc(O6)c(c9)C(=O)O7)C(=O)O%13)[n]6ccccc6)(S%10)(Oc6c(cc(O4)c(C(=O)O3)c6)C(=O)O%12)[n]3ccccc3)(OC(=O)c5c2)[n]2ccccc2)C(=O)O8)[n]2ccccc2)(S1)[n]1ccccc1)[n]1ccccc1
• Title of publication: Linking Molybdenum-Sulfur Clusters for Electrocatalytic Hydrogen Evolution.
• Authors of publication: Ji, Zhe; Trickett, Christopher; Pei, Xiaokun; Yaghi, Omar M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13618 - 13622
• a: 24.8186 ± 0.0016 Å
• b: 21.5751 ± 0.0016 Å
• c: 33.513 ± 0.002 Å
• α: 90°
• β: 106.853 ± 0.002°
• γ: 90°
• Cell volume: 17174 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No