Information card for entry 4129513

Structure parameters

• Formula: C91 H75 F3 Fe4 N13 O9.5 S
• Calculated formula: C91 H75 F3 Fe4 N13 O9.5 S
• Title of publication: Nitric oxide activation by distal redox modulation in tetranuclear iron nitrosyl complexes.
• Authors of publication: de Ruiter, Graham; Thompson, Niklas B.; Lionetti, Davide; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 44
• Pages of publication: 14094 - 14106
• a: 12.1605 ± 0.0007 Å
• b: 29.0785 ± 0.0017 Å
• c: 22.807 ± 0.0013 Å
• α: 90°
• β: 98.2302 ± 0.0017°
• γ: 90°
• Cell volume: 7981.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No