Information card for entry 1568527

Structure parameters

• Formula: C13 H28 F3 Fe N5 O5 S
• Calculated formula: C13 H28 F3 Fe N5 O5 S
• Title of publication: Acid-induced nitrite reduction of nonheme iron(ii)-nitrite: mimicking biological Fe-NiR reactions.
• Authors of publication: Kulbir, ?; Das, Sandip; Devi, Tarali; Ghosh, Somnath; Chandra Sahoo, Subash; Kumar, Pankaj
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2935 - 2942
• a: 16.1966 ± 0.0005 Å
• b: 16.5801 ± 0.0005 Å
• c: 16.2444 ± 0.0005 Å
• α: 90°
• β: 100.654 ± 0.003°
• γ: 90°
• Cell volume: 4287.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1046
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No