Information card for entry 4081400

Structure parameters

• Formula: C39 H46 F3 Fe N4 O3 S
• Calculated formula: C39 H46 F3 Fe N4 O3 S
• SMILES: [Fe]123([NH]4CC[NH]1CCC[NH]2CC[NH]3CCC4)(C#CC(=C(C)C)C#Cc1ccccc1)C#CC(=C(C)C)C#Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: New Fe(III)(cyclam) Complexes Bearing Axially Boundgeminal-Diethynylethenes
• Authors of publication: Cao, Zhi; Fanwick, Phillip E.; Forrest, William P.; Gao, Yang; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4684
• a: 12.2898 ± 0.0004 Å
• b: 11.5783 ± 0.0005 Å
• c: 26.8427 ± 0.001 Å
• α: 90°
• β: 94.162 ± 0.003°
• γ: 90°
• Cell volume: 3809.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No