Information card for entry 4334146

Structure parameters

• Formula: C39 H49 Mo N5 O3 S3
• Calculated formula: C39 H49 Mo N5 O3 S3
• SMILES: [Mo]12(SC(=C(S1)C#N)C#N)(Sc1ccc(cc1)C(=O)O)(=O)[n]1cccc3c1c1[n]2cccc1cc3.[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: 9.137 ± 0.005 Å
• b: 12.491 ± 0.005 Å
• c: 17.753 ± 0.005 Å
• α: 84.855 ± 0.005°
• β: 80.708 ± 0.005°
• γ: 83.074 ± 0.005°
• Cell volume: 1979.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No