Information card for entry 4340961

Structure parameters

• Common name: eiswe27
• Formula: C28 H22 Mo N2 S4
• Calculated formula: C28 H22 Mo N2 S4
• SMILES: [Mo]12(Sc3c(S1)cccc3)(Sc1c(S2)cccc1)(C#[N]Cc1ccccc1)C#[N]Cc1ccccc1
• Title of publication: Light-driven hydrogen production from aqueous protons using molybdenum catalysts.
• Authors of publication: Eckenhoff, William T.; Brennessel, William W.; Eisenberg, Richard
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9860 - 9869
• a: 18.879 ± 0.002 Å
• b: 10.0575 ± 0.0011 Å
• c: 27.882 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5294.1 ± 1 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No