Information card for entry 7120791

Structure parameters

• Formula: C24 H46 Fe N3 P2
• Calculated formula: C24 H46 Fe N3 P2
• SMILES: [Fe]12([P](Cc3n2c(c(c3C)C)C[P]1(C(C)(C)C)C(C)(C)C)(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: 7.9977 ± 0.0009 Å
• b: 30.408 ± 0.004 Å
• c: 11.7607 ± 0.0014 Å
• α: 90°
• β: 106.78 ± 0.008°
• γ: 90°
• Cell volume: 2738.3 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• 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: 0.1585
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.2636
• Weighted residual factors for all reflections included in the refinement: 0.2874
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No