Information card for entry 7044031

Structure parameters

• Formula: C90 H52 Br2 Fe2 N18 P
• Calculated formula: C90 H52 Br2 Fe2 N18 P
• Title of publication: A new strategy for inducing dipole moments in charge-transfer complexes: introduction of asymmetry into axially ligated iron phthalocyanines
• Authors of publication: Matsuda, Masaki; Iwamura, Sayaka; Hamada, Yumi; Ohishi, Hiroko; Nishi, Miki; Nogami, Yoshio; Ikeda, Mitsuo; Kanda, Akinori; Funasako, Yusuke; Mochida, Tomoyuki; Nakao, Akiko; Hanasaki, Noriaki
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 21.595 ± 0.004 Å
• b: 21.595 ± 0.004 Å
• c: 7.5707 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3530.6 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No