Information card for entry 7054379

Structure parameters

• Formula: C20 H14 Br2 Fe K N6 O4
• Calculated formula: C20 H14 Br2 Fe K N6 O4
• SMILES: Brc1c(Br)cc2N3[Fe]4(N(c2c1)C(=O)c1[n]4cccc1)([n]1c(cccc1)C3=O)(C#N)C#N.[K+].O.O
• Title of publication: A new series of cyanide-bridged heterobimetallic FeIII‒FeIII/MnIII/CuIIone-dimensional complexes: synthesis, crystal structures, and magnetic properties
• Authors of publication: Zhang, Daopeng; Zhuo, Shuping; Wang, Ping; Chen, Xia; Jiang, Jianzhuang
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 11
• Pages of publication: 5470
• a: 9.117 ± 0.002 Å
• b: 9.526 ± 0.002 Å
• c: 13.852 ± 0.004 Å
• α: 75.04 ± 0.004°
• β: 82.077 ± 0.005°
• γ: 88.665 ± 0.003°
• Cell volume: 1151.1 ± 0.5 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: 0.0611
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No