Information card for entry 7240339

Structure parameters

• Chemical name: 4-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]sulfanyl}phenol
• Formula: C12 H14 N2 O S
• Calculated formula: C12 H14 N2 O S
• SMILES: S(c1ccc(O)cc1)Cc1c([nH]nc1C)C
• Title of publication: Synthesis of new N,N′-Pd(Pt) complexes based on sulfanyl pyrazoles, and investigation of their in vitro anticancer activity
• Authors of publication: Akhmetova, Vnira R.; Akhmadiev, Nail S.; Abdullin, Marat F.; Dzhemileva, Lilya U.; D'yakonov, Vladimir A.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 26
• Pages of publication: 15116 - 15123
• a: 19.1997 ± 0.0011 Å
• b: 7.7319 ± 0.0004 Å
• c: 16.5888 ± 0.001 Å
• α: 90°
• β: 95.914 ± 0.005°
• γ: 90°
• Cell volume: 2449.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No