Information card for entry 7045128

Structure parameters

• Formula: C62 H86 Cl Fe N P2
• Calculated formula: C62 H86 Cl Fe N P2
• SMILES: [Fe]12(Cl)[P](Cc3c4n2c2c(c4cc(c3)C(C)(C)C)cc(cc2C[P]1(C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2)C(C)(C)C)(C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2
• Title of publication: Preparation and reactivity of iron complexes bearing anionic carbazole-based PNP-type pincer ligands toward catalytic nitrogen fixation.
• Authors of publication: Higuchi, Junichi; Kuriyama, Shogo; Eizawa, Aya; Arashiba, Kazuya; Nakajima, Kazunari; Nishibayashi, Yoshiaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1117 - 1121
• a: 11.7043 ± 0.0003 Å
• b: 25.1225 ± 0.0005 Å
• c: 19.9855 ± 0.0004 Å
• α: 90°
• β: 93.203 ± 0.007°
• γ: 90°
• Cell volume: 5867.4 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No