Information card for entry 2238106

Structure parameters

• Chemical name: (<i>R</i>~C~,<i>S</i>~Fe~)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-{1-[2-(diphenylphosphanyl)ferrocenyl]ethyl}thiourea (unknown solvate)
• Formula: C33 H27 F6 Fe N2 P S
• Calculated formula: C33 H27 F6 Fe N2 P S
• Title of publication: (<i>R</i>~C~,<i>S</i>~Fe~)-1-[3,5-Bis(trifluoromethyl)phenyl]-3-{1-[2-(diphenylphosphanyl)ferrocenyl]ethyl}thiourea (unknown solvate)
• Authors of publication: Ma, Peng-Fei; Zhang, Xiao-Rui; Ma, Jiang-Wei; Chen, Hui; Jiang, Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m242 - m243
• a: 20.0898 ± 0.0016 Å
• b: 20.0898 ± 0.0016 Å
• c: 18.012 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7269.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes