Information card for entry 4314943

Structure parameters

• Formula: C41 H53 Fe N18 O12
• Calculated formula: C41 H32 Fe N18 O12
• SMILES: [Fe]123456([N](=Cc7n(cc[n]57)C)c5c([N]3=Cc3n(C)cc[n]63)cccc5)[N](=Cc3n(cc[n]43)C)c3c([N]1=Cc1n(C)cc[n]21)cccc3.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].N(C)(C)C=O.O=CN(C)C.O=CN(C)C
• Title of publication: Stable Eight-Coordinate Iron(III/II) Complexes
• Authors of publication: Ashis K. Patra; Koustubh S. Dube; Georgia C. Papaefthymiou; Jeanet Conradie; Abhik Ghosh; Todd C. Harrop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2032 - 2034
• a: 9.9156 ± 0.0004 Å
• b: 11.0794 ± 0.0005 Å
• c: 22.5541 ± 0.001 Å
• α: 81.757 ± 0.002°
• β: 79.998 ± 0.002°
• γ: 83.251 ± 0.002°
• Cell volume: 2403.97 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No