Information card for entry 4343950

Structure parameters

• Formula: C33 H35 Fe N21 O3
• Calculated formula: C33 H27 Fe N21 O3
• SMILES: [Fe]123456(n7nnnc7c7[n]1c(ccc7)c1[n]2c(ccc1)c1n3nnn1)n1nnnc1c1[n]4c(ccc1)c1[n]5c(ccc1)c1n6nnn1.N(CC)(CC)CC.OC.OC.OC
• Title of publication: Homoleptic Iron(II) Complexes with the Ionogenic Ligand 6,6'-Bis(1H-tetrazol-5-yl)-2,2'-bipyridine: Spin Crossover Behavior in a Singular 2D Spin Crossover Coordination Polymer.
• Authors of publication: Seredyuk, Maksym; Piñeiro-López, Lucía; Muñoz, M Carmen; Martínez-Casado, Francisco J; Molnár, Gábor; Rodriguez-Velamazán, José Alberto; Bousseksou, Azzedine; Real, José Antonio
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7424 - 7432
• a: 17.3066 ± 0.0005 Å
• b: 11.3516 ± 0.0003 Å
• c: 21.8806 ± 0.0012 Å
• α: 90°
• β: 116.25 ± 0.003°
• γ: 90°
• Cell volume: 3855.3 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No