Information card for entry 1570993

Structure parameters

• Formula: C4.327869 H4.327869 B0.131148 Fe0.065574 N0.52459 O0.196721
• Calculated formula: C4.06557 H3.67213 B0.131148 Fe0.0655738 N0.52459 O0.131148
• Title of publication: Catalytic reduction of oxygen to water by non-heme iron complexes: exploring the effect of the secondary coordination sphere proton exchanging site.
• Authors of publication: Santra, Aakash; Das, Avijit; Kaur, Simarjeet; Jain, Priya; Ingole, Pravin P.; Paria, Sayantan
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 4095 - 4105
• a: 18.5453 ± 0.0011 Å
• b: 15.6403 ± 0.0008 Å
• c: 21.1386 ± 0.0011 Å
• α: 90°
• β: 109.232 ± 0.002°
• γ: 90°
• Cell volume: 5789.2 ± 0.5 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 K
• Number of distinct elements: 6
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0575
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No