Information card for entry 4321553

Structure parameters

• Formula: C38 H48 B Fe N8 O2
• Calculated formula: C38 H48 B Fe N8 O2
• SMILES: [Fe]1234(OC(=O)C[N]51CCC[NH]2CC[NH]3CCC[NH]4CC5)N=N#N.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CC#N
• Title of publication: Mononuclear (Nitrido)iron(V) and (Oxo)iron(IV) Complexes via Photolysis of [(cyclam-acetato)FeIII(N3)]+ and Ozonolysis of [(cyclam-acetato)FeIII(O3SCF3)]+ in Water/Acetone Mixtures
• Authors of publication: Craig A. Grapperhaus; Bernd Mienert; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5306 - 5317
• a: 11.945 ± 0.002 Å
• b: 12.599 ± 0.002 Å
• c: 24.455 ± 0.004 Å
• α: 90°
• β: 102.2 ± 0.02°
• γ: 90°
• Cell volume: 3597.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.0976
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No