Information card for entry 4078842

Structure parameters

• Formula: C35 H30 Fe2 N4 O6 S Sn
• Calculated formula: C35 H30 Fe2 N4 O6 S Sn
• SMILES: [Sn]([Fe]1([Fe]2([S]1C(n1[n]2c(cc1C)C)n1nc(cc1C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactivity of Bis(3,5-dimethylpyrazol-1-yl)methyllithium with S or CS2, Followed by Reaction with Fe3(CO)12and Ar3SnCl or RX: Unexpected Formation of (3,5-Dimethylpyrazol-1-yl)dithioformate Derivatives
• Authors of publication: Liu, Xia-Li; Zhang, Xiao-Yan; Song, Hai-Bin; Tang, Liang-Fu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5108
• a: 9.777 ± 0.0011 Å
• b: 12.001 ± 0.0014 Å
• c: 15.993 ± 0.0014 Å
• α: 71.639 ± 0.011°
• β: 75.339 ± 0.012°
• γ: 88.962 ± 0.014°
• Cell volume: 1719.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No