Information card for entry 7120789

Structure parameters

• Formula: C116 H128 B2 F48 Fe2 N4 O P4
• Calculated formula: C116 H128 B2 F48 Fe2 N4 O P4
• SMILES: [Fe@@]12([P](C[C@H]3[N]2=C(C(=C3C)C)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[N]#[N][Fe@@]12[P](C[C@@H]3[N]2=C(C(=C3C)C)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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.O(CC)CC
• Title of publication: Synthesis and reactivity of iron‒dinitrogen complexes bearing anionic methyl- and phenyl-substituted pyrrole-based PNP-type pincer ligands toward catalytic nitrogen fixation
• Authors of publication: Sekiguchi, Yoshiya; Kuriyama, Shogo; Eizawa, Aya; Arashiba, Kazuya; Nakajima, Kazunari; Nishibayashi, Yoshiaki
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.6593 ± 0.0003 Å
• b: 19.7786 ± 0.0006 Å
• c: 25.3257 ± 0.0007 Å
• α: 71.984 ± 0.005°
• β: 88.405 ± 0.006°
• γ: 81.675 ± 0.006°
• Cell volume: 6437 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No