Information card for entry 4302186

Structure parameters

• Common name: 2
• Formula: C67 H107 Fe K N8 O6
• Calculated formula: C67 H107 Fe K N8 O6
• SMILES: [Fe]12(N(N=NN1C13CC4CC(C1)CC(C3)C4)C13CC4CC(C1)CC(C3)C4)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9
• Title of publication: Iron(II) Complexes with Redox-Active Tetrazene (RNNNNR) Ligands
• Authors of publication: Ryan E. Cowley; Eckhard Bill; Frank Neese; William W. Brennessel; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4828 - 4836
• a: 14.0308 ± 0.001 Å
• b: 14.1616 ± 0.001 Å
• c: 20.665 ± 0.0015 Å
• α: 73.691 ± 0.001°
• β: 88.752 ± 0.001°
• γ: 73.527 ± 0.001°
• Cell volume: 3771.6 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No