Information card for entry 4324766

Structure parameters

• Formula: C23 H33 N3 O3 S
• Calculated formula: C23 H33 N3 O3 S
• SMILES: S(\C(=N/N=C/c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)NC=C(C(=O)C)C(=O)C)C
• Title of publication: Syntheses, Electronic Structures, and EPR/UV-Vis-NIR Spectroelectrochemistry of Nickel(II), Copper(II), and Zinc(II) Complexes with a Tetradentate Ligand Based on S-Methylisothiosemicarbazide
• Authors of publication: Vladimir B. Arion; Peter Rapta; Joshua Telser; Sergiu S. Shova; Martin Breza; Karol Lušpai; Jozef Kožišek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2918 - 2931
• a: 10.0352 ± 0.0013 Å
• b: 14.3427 ± 0.0016 Å
• c: 17.316 ± 0.002 Å
• α: 78.711 ± 0.007°
• β: 79.905 ± 0.007°
• γ: 87.707 ± 0.008°
• Cell volume: 2406.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1967
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No