Information card for entry 7063443

Structure parameters

• Formula: C43 H43 N3 Ni O3 S4
• Calculated formula: C43 H43 N3 Ni O3 S4
• Title of publication: Chiral Metal-dithiocarbamate Complexes Holding Pendant Phenolic Groups: Synthesis, Crystallographic, Photophysical and In-silico Study
• Authors of publication: Patel, Shaily; Deshmukh, Aniket A.; Kahar, Lata; Pallepogu, Raghavaiah; Singh, Vinay Kumar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 8.37 ± 0.02 Å
• b: 9.63 ± 0.03 Å
• c: 12.83 ± 0.03 Å
• α: 84.11 ± 0.1°
• β: 82.71 ± 0.07°
• γ: 81.9 ± 0.09°
• Cell volume: 1012 ± 5 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1733
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No