Information card for entry 2217252

Structure parameters

• Chemical name: Benzyl 5-ferrocenyl-3-(4-methylphenyl)-2-pyrazoline-1-dithiocarboxylate
• Formula: C28 H26 Fe N2 S2
• Calculated formula: C28 H26 Fe N2 S2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81C1N(N=C(C1)c1ccc(cc1)C)C(=S)SCc1ccccc1
• Title of publication: Benzyl 5-ferrocenyl-3-(4-methylphenyl)-2-pyrazoline-1-dithiocarboxylate
• Authors of publication: Liu, Xiao-Lan; Tong, Ben-Wan; Zhao, Yue; Ye, Jun; Liu, Yong-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m209 - m209
• a: 9.178 ± 0.001 Å
• b: 10.468 ± 0.002 Å
• c: 13.216 ± 0.002 Å
• α: 99.37 ± 0.01°
• β: 101.55 ± 0.02°
• γ: 96.12 ± 0.01°
• Cell volume: 1214.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0279
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes