Information card for entry 4318313

Structure parameters

• Formula: C38 H68 Br2 Fe2 N6
• Calculated formula: C38 H68 Br2 Fe2 N6
• SMILES: Br[Fe]123[Fe]4(Br)([N]1(C1CCCCC1)C(=[N]3C1CCCCC1)NC1CCCCC1)[N]2(C1CCCCC1)C(=[N]4C1CCCCC1)NC1CCCCC1
• Title of publication: Synthesis and Characterization of Iron Complexes with Monoanionic and Dianionic N,N',N''-Trialkylguanidinate Ligands
• Authors of publication: Stephen R. Foley; Glenn P. A. Yap; Darrin S. Richeson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4149 - 4157
• a: 11.732 ± 0.001 Å
• b: 15.402 ± 0.001 Å
• c: 12.893 ± 0.001 Å
• α: 90°
• β: 113.11 ± 0.001°
• γ: 90°
• Cell volume: 2142.8 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 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: 0.0527
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No