Information card for entry 2210334

Structure parameters

• Chemical name: N-[1'-(2,4,6-Trimethylanilino)-1-ferrocenyl]-N-(2,4,6- trimethylphenyl)thiocarbamoyl chloride
• Formula: C29 H31 Cl Fe N2 S
• Calculated formula: C29 H31 Cl Fe N2 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N(c1c(cc(cc1C)C)C)C(=S)Cl)[c]1([cH]5[cH]6[cH]7[cH]81)Nc1c(cc(cc1C)C)C
• Title of publication: <i>N</i>-[1'-(2,4,6-Trimethylanilino)-1-ferrocenyl]-<i>N</i>-(2,4,6-trimethylphenyl)thiocarbamoyl chloride
• Authors of publication: Rupert, Benjamin L.; Arnold, John
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2014 - m2015
• a: 9.6245 ± 0.0005 Å
• b: 20.623 ± 0.001 Å
• c: 13.6569 ± 0.0007 Å
• α: 90°
• β: 108.699 ± 0.001°
• γ: 90°
• Cell volume: 2567.6 ± 0.2 ų
• Cell temperature: 161.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0453
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.871
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes