Information card for entry 4084073

Structure parameters

• Common name: [Fe(MeCN)2(1a)](BF4)2 (10a)
• Formula: C40 H47 B2 F8 Fe N5 P2
• Calculated formula: C40 H47 B2 F8 Fe N5 P2
• SMILES: [Fe]123([P@@]4(c5c(C[NH]2[C@@H]2[C@@H]([NH]3Cc3c([P@@]1(CC4)c1ccccc1)cccc3)CCCC2)cccc5)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
• Title of publication: Chiral Macrocyclic N2P2Ligands and Iron(II): A Marriage of Interest
• Authors of publication: Bigler, Raphael; Otth, Elisabeth; Mezzetti, Antonio
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 15
• Pages of publication: 4086
• a: 10.9951 ± 0.0002 Å
• b: 16.9467 ± 0.0004 Å
• c: 11.7348 ± 0.0003 Å
• α: 90°
• β: 113.012 ± 0.001°
• γ: 90°
• Cell volume: 2012.55 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No