Information card for entry 7055090

Structure parameters

• Formula: C42 H32 Br2 Cl6 Mo2 N8 O6 S4
• Calculated formula: C42 H32 Br2 Cl6 Mo2 N8 O6 S4
• Title of publication: Supramolecular frameworks of binuclear dioxomolybdenum(vi) complexes with ONS donor ligands using 4,4′-azopyridine as a pillar: crystal structure, DFT calculations and biological study
• Authors of publication: Biswal, Debanjana; Pramanik, Nikhil Ranjan; Chakrabarti, Syamal; Drew, Michael G. B.; Mitra, Payel; Acharya, Krishnendu; Biswas, Sujan; Mondal, Tapan Kumar
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8681
• a: 11.1658 ± 0.0005 Å
• b: 11.1797 ± 0.0005 Å
• c: 13.1399 ± 0.0006 Å
• α: 67.863 ± 0.001°
• β: 65.724 ± 0.001°
• γ: 67.08 ± 0.001°
• Cell volume: 1330.51 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No