Information card for entry 4515504

Structure parameters

• Formula: C37 H40 Fe N2
• Calculated formula: C37 H40 Fe N2
• SMILES: [Fe]1234(=C5N(C=CN5Cc5ccccc5)c5c(cc(cc5C)C)C)(C#Cc5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Active Iron(II) Catalysts toward gem-Specific Dimerization of Terminal Alkynes
• Authors of publication: Liang, Qiuming; Sheng, Kai; Salmon, Andrew; Zhou, Vivian Yue; Song, Datong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 810
• a: 12.631 ± 0.0011 Å
• b: 15.5444 ± 0.0012 Å
• c: 16.5595 ± 0.0014 Å
• α: 90°
• β: 105.365 ± 0.003°
• γ: 90°
• Cell volume: 3135.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No