Information card for entry 4116272

Structure parameters

• Common name: [Fe2(BPEAN)(OH)(OTf)](OTf)2 compound 1
• Formula: C44 H47 Cl6 F9 Fe2 N8 O10 S3
• Calculated formula: C44 H40 Cl6 F9 Fe2 N8 O10 S3
• Title of publication: Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands as Models for Hemerythrin
• Authors of publication: Chuan He; Amy M. Barrios; Dongwhan Lee; Jane Kuzelka; Roman M. Davydov; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 12683 - 12690
• a: 10.9593 ± 0.0002 Å
• b: 21.115 ± 0.0004 Å
• c: 12.7534 ± 0.0001 Å
• α: 90°
• β: 99.296 ± 0.001°
• γ: 90°
• Cell volume: 2912.45 ± 0.08 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No