Information card for entry 4517387

Structure parameters

• Formula: C9 H14 N6 O2 S
• Calculated formula: C9 H14 N6 O2 S
• SMILES: S=C(N/N=C(/Cn1c(ncc1N(=O)=O)C)C)NC
• Title of publication: Triethylphosphinegold(I) Complexes with Secnidazole-Derived Thiosemicarbazones: Cytotoxic Activity against HCT-116 Colorectal Cancer Cells under Hypoxia Conditions.
• Authors of publication: Oliveira, Ana P. A.; Freitas, Jennifer T. J.; Diniz, Renata; Pessoa, Claudia; Maranhão, Sarah S; Ribeiro, Juliana M.; Souza-Fagundes, Elaine M; Beraldo, Heloisa
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2939 - 2946
• a: 8.1536 ± 0.0004 Å
• b: 8.732 ± 0.0006 Å
• c: 9.8349 ± 0.0005 Å
• α: 89.139 ± 0.005°
• β: 81.378 ± 0.004°
• γ: 68.29 ± 0.006°
• Cell volume: 642.57 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.086
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No