Information card for entry 4106196

Structure parameters

• Common name: [SiPipr2SAd]FeN2BArF
• Formula: C72 H67 B Cl F24 Fe N2 P2 S Si
• Calculated formula: C72 H63 B F24 Fe N2 P2 S Si
• SMILES: [Fe]123([N]#N)[P](c4c([Si]1(c1ccccc1[P]2(C(C)C)C(C)C)c1c([S]3C23CC5CC(C2)CC(C3)C5)cccc1)cccc4)(C(C)C)C(C)C.FC(F)(F)c1cc(C(F)(F)F)cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Dinitrogen Complexes of Sulfur-Ligated Iron
• Authors of publication: Ayumi Takaoka; Neal P. Mankad; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8440 - 8443
• a: 16.5522 ± 0.0007 Å
• b: 15.7697 ± 0.0006 Å
• c: 28.0672 ± 0.0011 Å
• α: 90°
• β: 102.447 ± 0.002°
• γ: 90°
• Cell volume: 7154 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 10
• 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: 0.0835
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1503
• 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: Yes
• Has Fobs: No