Information card for entry 4515503

Structure parameters

• Formula: C26 H38 Cl Fe N3
• Calculated formula: C26 H38 Cl Fe N3
• SMILES: [Fe]1234(Cl)(=C5N(C=CN5CCN(C)C)c5c(cc(cc5C)C)C)[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: 11.9206 ± 0.0002 Å
• b: 15.6644 ± 0.0004 Å
• c: 27.735 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5178.93 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No