Information card for entry 7054044

Structure parameters

• Common name: Pyridoxal phenylene molybdenum complex
• Formula: C18 H28 Mo N3 O8.5 S2
• Calculated formula: C18 H28 Mo N3 O8.5 S2
• Title of publication: Synthesis, X-ray structural features, DFT calculations and fluorescence studies of a new pyridoxal-benzimidazole ligand and its respective molybdenum complex
• Authors of publication: Pereira, Mateus Brum; Kopp, Cristiéli R.; Fontana, Liniquer A.; de Oliveira, Gelson Manzoni; Back, Davi Fernando; Piquini, Paulo C.; Villetti, Marcos A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 7
• Pages of publication: 3092
• a: 9.6409 ± 0.0002 Å
• b: 9.7269 ± 0.0002 Å
• c: 13.3073 ± 0.0002 Å
• α: 74.438 ± 0.001°
• β: 81.178 ± 0.001°
• γ: 80.181 ± 0.001°
• Cell volume: 1176.91 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No