Information card for entry 2205726

Structure parameters

• Common name: Bis(ferrocenoyl thioureylene)ethane
• Chemical name: 1,2-Bis(ferrocenylcarbonylthioureido)ethane chloroform trisolvate
• Formula: C28 H28 Cl6 Fe2 N4 O2 S2
• Calculated formula: C28 H28 Cl6 Fe2 N4 O2 S2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C(=O)NC(=S)NCCNC(=S)NC(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: 1,2-Bis(ferrocenylcarbonylthioureido)ethane chloroform disolvate
• Authors of publication: Duan, Xine; Zhang, Zhao; Huo, Fangjun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m1004 - m1005
• a: 9.705 ± 0.004 Å
• b: 10.205 ± 0.004 Å
• c: 10.866 ± 0.004 Å
• α: 96.481 ± 0.005°
• β: 111.579 ± 0.005°
• γ: 116.199 ± 0.005°
• Cell volume: 847.7 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes