Information card for entry 7054668

Structure parameters

• Formula: C21 H21 Cl3 Mo N4 O3 S2
• Calculated formula: C21 H21 Cl3 Mo N4 O3 S2
• SMILES: c12ccccc1C(C)=[N]1[Mo]([n]3ccn(c3)C)(O2)(=O)(=O)SC(=N1)SCc1ccccc1.C(Cl)(Cl)Cl
• 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: 9.7755 ± 0.0008 Å
• b: 10.9369 ± 0.0009 Å
• c: 12.4981 ± 0.001 Å
• α: 99.619 ± 0.003°
• β: 96.272 ± 0.003°
• γ: 90.833 ± 0.004°
• Cell volume: 1308.81 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No