Information card for entry 2015594

Structure parameters

• Chemical name: bis(dibenzyldimethylammonium) μ-oxo-bis[tribromoferrate(III)]
• Formula: C32 H40 Br6 Fe2 N2 O
• Calculated formula: C32 H40 Br6 Fe2 N2 O
• SMILES: [N+](Cc1ccccc1)(Cc1ccccc1)(C)C.[N+](Cc1ccccc1)(Cc1ccccc1)(C)C.O([Fe](Br)(Br)Br)[Fe](Br)(Br)Br
• Title of publication: A linear Fe‒O‒Fe unit in bis(dibenzyldimethylammonium) μ-oxo-bis[tribromoferrate(III)]
• Authors of publication: Busi, Sara; Lahtinen, Manu; Sillanpää, Reijo; Rissanen, Kari
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m458 - m460
• a: 13.8 ± 0.003 Å
• b: 14.984 ± 0.003 Å
• c: 18.283 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3780.5 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes