Information card for entry 7048458

Structure parameters

• Formula: C36 H30 Fe2 N2 O4 P2 S2
• Calculated formula: C36 H30 Fe2 N2 O4 P2 S2
• Title of publication: Hydrophilic quaternary ammonium-group-containing [FeFe]H₂ase models prepared by quaternization of the pyridyl N atoms in pyridylazadiphosphine- and pyridylmethylazadiphosphine-bridged diiron complexes with various electrophiles.
• Authors of publication: Song, Li-Cheng; Feng, Li; Guo, Yuan-Qiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 1443 - 1453
• a: 21.8891 ± 0.0019 Å
• b: 15.7838 ± 0.0013 Å
• c: 20.9545 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7239.6 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No