Information card for entry 7054667

Structure parameters

• Formula: C20 H22 Mo N2 O4 S2
• Calculated formula: C20 H22 Mo N2 O4 S2
• SMILES: c12ccccc1C(C)=[N]1[Mo](O2)([O]2CCCC2)(=O)(=O)SC(=N1)SCc1ccccc1
• Title of publication: Lewis base controlled supramolecular architectures via non-covalent interactions of dioxomolybdenum(vi) complexes with an ONS donor ligand: DFT calculations and biological study
• Authors of publication: Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Chakraborty, Nirmalya; Acharya, Krishnendu; Mandal, Sudhanshu Sekhar; Ghosh, Saktiprosad; Drew, Michael G. B.; Mondal, Tapan Kumar; Biswas, Sujan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 4
• Pages of publication: 2778
• a: 14.489 ± 0.002 Å
• b: 7.1442 ± 0.001 Å
• c: 21.09 ± 0.003 Å
• α: 90°
• β: 91.518 ± 0.006°
• γ: 90°
• Cell volume: 2182.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No