Information card for entry 4337462

Structure parameters

• Formula: C69 H78 B2 F8 Fe2 N12 O5
• Calculated formula: C69 H78 B2 F8 Fe2 N12 O5
• SMILES: c12C[N]34Cc5[n](c6ccccc6n5CC)[Fe]54([n]1c1ccccc1n2CC)[O]1C(C3)C[N]23Cc4[n](c6ccccc6n4CC)[Fe]13([n]1c(C2)n(c2c1cccc2)CC)[O]=C(c1c(cc(C)cc1c1ccccc1)c1ccccc1)O5.C(=O)N(C)C.C(=O)N(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Versatile reactivity of a solvent-coordinated diiron(II) compound: synthesis and dioxygen reactivity of a mixed-valent Fe(II)Fe(III) species.
• Authors of publication: Majumdar, Amit; Apfel, Ulf-Peter; Jiang, Yunbo; Moënne-Loccoz, Pierre; Lippard, Stephen J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 167 - 181
• a: 12.1498 ± 0.0016 Å
• b: 16.28 ± 0.002 Å
• c: 17.653 ± 0.002 Å
• α: 98.098 ± 0.002°
• β: 95.663 ± 0.002°
• γ: 101.203 ± 0.002°
• Cell volume: 3362.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No