Information card for entry 7063432

Structure parameters

• Formula: C20 H24 Co N6 S4
• Calculated formula: C20 H24 Co N6 S4
• Title of publication: Synthesis, crystal structure, thermal analysis, spectroscopic, optical polarizability, and DFT studies, and molecular docking approaches of novel 2-methyl-benzylammonium derivatives for potential anti-inflammatory control
• Authors of publication: Ferchichi, Amal; Makhlouf, Jawher; Chukwuemeka, Kelechi; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; El Bakri, Youness; Smirani, Wajda
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 36
• Pages of publication: 15747 - 15759
• a: 18.6374 ± 0.0005 Å
• b: 5.0271 ± 0.0001 Å
• c: 28.1614 ± 0.0008 Å
• α: 90°
• β: 108.374 ± 0.002°
• γ: 90°
• Cell volume: 2503.99 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No