Information card for entry 4334144

Structure parameters

• Formula: C37 H50 Cl3 Mo N5 O S3
• Calculated formula: C37 H50 Cl3 Mo N5 O S3
• SMILES: [Mo]12(SC(=C(S1)C#N)C#N)(Sc1ccc(Cl)cc1)(=O)[n]1c(c3[n]2cccc3)cccc1.ClCCl.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Oxo-Mo(IV)(dithiolene)thiolato Complexes: Analogue of Reduced Sulfite Oxidase
• Authors of publication: Joyee Mitra; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3032 - 3042
• a: 9.209 ± 0.005 Å
• b: 12.373 ± 0.005 Å
• c: 19.815 ± 0.005 Å
• α: 72.792 ± 0.005°
• β: 77.408 ± 0.005°
• γ: 79.866 ± 0.005°
• Cell volume: 2089.7 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No