Information card for entry 7120788

Structure parameters

• Formula: C34 H50 Fe N3 P2
• Calculated formula: C34 H50 Fe N3 P2
• SMILES: [Fe]12([P](Cc3n2c(C[P]1(C(C)(C)C)C(C)(C)C)c(c3c1ccccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C)[N]#N
• 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: 11.3469 ± 0.0015 Å
• b: 12.4305 ± 0.0017 Å
• c: 23.789 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3355.4 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No