Information card for entry 4340959

Structure parameters

• Common name: eiswe101
• Formula: C24 H30 Mo N2 S4
• Calculated formula: C24 H30 Mo N2 S4
• SMILES: [Mo]12(Sc3c(S1)ccc(C)c3)(Sc1ccc(C)cc1S2)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• 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: 14.6871 ± 0.0018 Å
• b: 9.1168 ± 0.0011 Å
• c: 20.105 ± 0.002 Å
• α: 90°
• β: 90.869 ± 0.002°
• γ: 90°
• Cell volume: 2691.7 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No