Information card for entry 7714363

Structure parameters

• Formula: C98.5 H128 F18 Fe4 N16 O30.5 S6
• Calculated formula: C98.5 H128 F18 Fe4 N16 O30.5 S6
• Title of publication: Exploring Second Coordination Sphere Effects in Flavodiiron Nitric Oxide Reductase Model Complexes
• Authors of publication: Bracken, Abigail J.; Dong, Hai Thanh; Lengel, Michael O.; Lehnert, Nicolai
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 25.1428 ± 0.0005 Å
• b: 11.3184 ± 0.0001 Å
• c: 42.5686 ± 0.0005 Å
• α: 90°
• β: 99.77 ± 0.002°
• γ: 90°
• Cell volume: 11938.3 ± 0.3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No