Information card for entry 1565616

Structure parameters

• Formula: C13 H15 Mo2 N3 O3 S4
• Calculated formula: C13 H15 Mo2 N3 O3 S4
• SMILES: S1[Mo]23(S[Mo]412(SS4)=O)(=O)([n]1ccccc1c1cccc[n]31)[O]=CN(C)C
• Title of publication: Synthesis and characterization of asymmetric [Mo2O2(μ-S)2(S2)(L)] complexes (L = bipy, en, dien) and their heterogeneous reaction with propylene sulfide
• Authors of publication: Birgisson, Benedikt O.; Monger, Lindsey J.; Damodaran, Krishna K.; Suman, Sigridur G.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 501
• Pages of publication: 119272
• a: 9.6507 ± 0.0003 Å
• b: 9.6875 ± 0.0004 Å
• c: 12.4793 ± 0.0005 Å
• α: 69.463 ± 0.001°
• β: 84.019 ± 0.001°
• γ: 60.933 ± 0.001°
• Cell volume: 951.82 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0216
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No