Information card for entry 7120792

Structure parameters

• Formula: C24 H47 Fe N P2
• Calculated formula: C24 H47 Fe N P2
• SMILES: C1c2c(C)c(c3n2[FeH]([P]1(C(C)(C)C)C(C)(C)C)[P](C3)(C(C)(C)C)C(C)(C)C)C
• 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: 13.1139 ± 0.0015 Å
• b: 19.901 ± 0.002 Å
• c: 11.5419 ± 0.0014 Å
• α: 90°
• β: 115.595 ± 0.008°
• γ: 90°
• Cell volume: 2716.6 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No