Information card for entry 4334142

Structure parameters

• Formula: C41 H53 Cl2 Mo N5 O S3
• Calculated formula: C41 H53 Cl2 Mo N5 O S3
• SMILES: [Mo]12(SC(=C(S1)C#N)C#N)(Sc1cc3c(cc1)cccc3)(=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: 9.41 ± 0.005 Å
• b: 19.648 ± 0.005 Å
• c: 24.879 ± 0.005 Å
• α: 74.546 ± 0.005°
• β: 82.284 ± 0.005°
• γ: 76.736 ± 0.005°
• Cell volume: 4302 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No