Information card for entry 4334139

Structure parameters

• Formula: C33 H18 Cl2 Mo2 N8 O3 S4
• Calculated formula: C33 H18 Cl2 Mo2 N8 O3 S4
• SMILES: [Mo]12(SC(=C(S1)C#N)C#N)(=O)(O[Mo]13(SC(=C(S1)C#N)C#N)(=O)[n]1c4c5[n]3cccc5ccc4ccc1)[n]1cccc3c1c1[n]2cccc1cc3.ClCCl
• 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: 10.858 ± 0.005 Å
• b: 12.779 ± 0.005 Å
• c: 14.569 ± 0.005 Å
• α: 67.169 ± 0.005°
• β: 85.806 ± 0.005°
• γ: 78.902 ± 0.005°
• Cell volume: 1828.3 ± 1.3 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: 0.1028
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.2608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No