Information card for entry 7120787

Structure parameters

• Formula: C34 H50 Cl Fe N P2
• Calculated formula: C34 H50 Cl Fe N P2
• SMILES: [Fe]12(Cl)[P](Cc3n2c(c(c3c2ccccc2)c2ccccc2)C[P]1(C(C)(C)C)C(C)(C)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: 12.1149 ± 0.0004 Å
• b: 14.9649 ± 0.0005 Å
• c: 18.4913 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3352.44 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No