Information card for entry 7063312

Structure parameters

• Formula: C13 H17 Hg N S2
• Calculated formula: C13 H17 Hg N S2
• Title of publication: Design, synthesis, and structural evaluation of metal complexes of azepane-1-carbodithioate for targeting human breast cancer: investigating cytotoxic activity against the MDA-MB-231 cell line
• Authors of publication: Jaiswal, Shubham; Rai, Nilesh; Chandra, Suryansh; Verma, Ashish; Gautam, Vibhav; Adhikari, Manu; Singh, Sanjay; Bharty, M. K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 30
• Pages of publication: 13589 - 13601
• a: 11.9602 ± 0.0003 Å
• b: 12.6535 ± 0.0004 Å
• c: 9.3035 ± 0.0002 Å
• α: 90°
• β: 92.787 ± 0.002°
• γ: 90°
• Cell volume: 1406.31 ± 0.06 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0345
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No