Information card for entry 2232659

Structure parameters

• Chemical name: 1-[(Ferrocen-1-yl)methyl]-3-(naphthalen-1-yl)thiourea
• Formula: C22 H20 Fe N2 S
• Calculated formula: C22 H20 Fe N2 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CNC(=S)Nc1cccc2ccccc12)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1-[(Ferrocen-1-yl)methyl]-3-(naphthalen-1-yl)thiourea
• Authors of publication: Li, Xia; Liu, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1744
• a: 7.958 ± 0.003 Å
• b: 10.89 ± 0.005 Å
• c: 12.357 ± 0.005 Å
• α: 66.886 ± 0.006°
• β: 78.637 ± 0.008°
• γ: 73.306 ± 0.008°
• Cell volume: 939.1 ± 0.7 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: 0.059
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes