Information card for entry 4318585

Structure parameters

• Formula: C16 H29 F12 Fe N5 O P2
• Calculated formula: C16 H29 F12 Fe N5 O P2
• SMILES: [Fe]1234([NH]5CC[NH]1CCC[NH]2CC[NH]3CCC5)Oc1c(N4)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Octahedral (cis-Cyclam)iron(III) Complexes with O,N-Coordinatedo-Iminosemiquinonate(1-) π Radicals and o-Imidophenolate(2-) Anions
• Authors of publication: Hyungphil Chun; Eckhard Bill; Eberhard Bothe; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5091 - 5099
• a: 9.1945 ± 0.0006 Å
• b: 15.8491 ± 0.0009 Å
• c: 17.3321 ± 0.0012 Å
• α: 90°
• β: 103.9 ± 0.01°
• γ: 90°
• Cell volume: 2451.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0933
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.1363
• Weighted residual factors for significantly intense reflections: 0.1124
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No