Information card for entry 7023205

Structure parameters

• Formula: C31 H34 Fe N2 O Si
• Calculated formula: C31 H34 Fe N2 O Si
• SMILES: [Fe]12345(C#[O])(C(=[N]1C(C)C)N(C(C)C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Dehydrogenative desulfurization of thiourea derivatives to give carbodiimides, using hydrosilane and an iron complex.
• Authors of publication: Hayasaka, Kazumasa; Fukumoto, Kozo; Nakazawa, Hiroshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 28
• Pages of publication: 10271 - 10276
• a: 9.637 ± 0.002 Å
• b: 11.752 ± 0.003 Å
• c: 12.788 ± 0.003 Å
• α: 75.248 ± 0.01°
• β: 85.249 ± 0.012°
• γ: 87.497 ± 0.012°
• Cell volume: 1395.4 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No