Information card for entry 4119524

Structure parameters

• Formula: C84 H78 B2 Fe2 N8 O5
• Calculated formula: C84 H78 B2 Fe2 N8 O5
• SMILES: [Fe]1234([O]5[Fe]67([O]=C(O1)CC)([n]1ccccc1C[N]7(Cc1cccc[n]61)Cc1cc(cc(C[N]4(Cc4cccc[n]24)Cc2cccc[n]32)c51)C)N=O)N=O.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The Functional Model Complex [Fe2(BPMP)(OPr)(NO)2](BPh4)2 Provides Insight into the Mechanism of Flavodiiron NO Reductases
• Authors of publication: Sheng Zheng; Timothy C. Berto; Eric W. Dahl; Melissa B. Hoffman; Amy L. Speelman; Nicolai Lehnert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4902 - 4905
• a: 12.8677 ± 0.0002 Å
• b: 14.693 ± 0.0003 Å
• c: 20.5146 ± 0.0014 Å
• α: 102.498 ± 0.007°
• β: 105.29 ± 0.007°
• γ: 98.781 ± 0.007°
• Cell volume: 3560.9 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No