Information card for entry 7056135

Structure parameters

• Formula: C19 H21 Mo N3 O5 S
• Calculated formula: C19 H21 Mo N3 O5 S
• SMILES: [Mo]12([N](N=C(O1)c1c(N)cccc1)=C(C=C(O2)c1ccccc1)C)(=O)(=O)[O]=S(C)C
• Title of publication: New polymeric, dimeric and mononuclear dioxidomolybdenum(vi) complexes with an ONO donor ligand: crystal structures, DFT calculations, catalytic performance and protein binding study of the ligand
• Authors of publication: Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Drew, Michael G. B.; Sarkar, Bithika; Maurya, Mannar R.; Mukherjee, Sanjib K.; Chowdhury, Pramit
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 13.8977 ± 0.0007 Å
• b: 7.1879 ± 0.0003 Å
• c: 20.6638 ± 0.0007 Å
• α: 90°
• β: 98.207 ± 0.004°
• γ: 90°
• Cell volume: 2043.08 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No