Information card for entry 1529361

Structure parameters

• Formula: C12 H26 Fe2 N16 O16
• Calculated formula: C12 H26 Fe2 N16 O16
• SMILES: [Fe]123(OC(=O)c4n[nH]c([n]24)N)([OH][Fe]24(OC(=O)c5n[nH]c(N)[n]25)(OC(=O)c2n[nH]c(N)[n]42)[OH]1)OC(=O)c1[n]3c(N)[nH]n1.O.O.O.O.O.O
• Title of publication: Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.
• Authors of publication: Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2015
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 12341 - 12363
• a: 27.111 ± 0.006 Å
• b: 12.697 ± 0.003 Å
• c: 7.7352 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2662.7 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No