Information card for entry 4515507

Structure parameters

• Formula: C28 H41 Cl Fe N2
• Calculated formula: C28 H41 Cl Fe N2
• SMILES: [Fe]1234(Cl)(=C5N(C=CN5C(C)C)c5c(cccc5C(C)C)C(C)C)[c]5([c]4([c]3([c]2([c]15C)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: 8.6146 ± 0.0005 Å
• b: 17.039 ± 0.0011 Å
• c: 19.7629 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2900.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No