Information card for entry 4309839

Structure parameters

• Formula: C31 H39 Cl Fe N5 O9 Zn
• Calculated formula: C31 H39 Cl Fe N5 O9 Zn
• SMILES: [Fe]12345[O]6[Zn]78([N](=Cc9c6c(C[N]1(Cc1c(O2)cccc1)Cc1[n]3cccc1)cc(c9)C)C1(C[NH]7CC[NH]8C1)C)([O]4C)[O]=C(O5)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: First-Transition-Metal Complexes Containing the Ligands 6-Amino-6-methylperhydro-1,4-diazepine (AAZ) and a New Functionalized Derivative: Can AAZ Act as a Mimetic Ligand for 1,4,7-Triazacyclononane?
• Authors of publication: Rosely A. Peralta; Ademir Neves; Adailton J. Bortoluzzi; Annelise Casellato; Ademir dos Anjos; Alessandra Greatti; Fernando R. Xavier; Bruno Szpoganicz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 7690 - 7692
• a: 11.561 ± 0.003 Å
• b: 12.747 ± 0.002 Å
• c: 13.333 ± 0.002 Å
• α: 98.03 ± 0.02°
• β: 99.01 ± 0.01°
• γ: 115.28 ± 0.01°
• Cell volume: 1707.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1203
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No