Information card for entry 7048461

Structure parameters

• Formula: C42.5 H42.25 Br Cl6.75 Fe2 N2 O5 P2 S2
• Calculated formula: C42.5 H42.25 Br Cl6.75 Fe2 N2 O5 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: 11.1716 ± 0.0006 Å
• b: 29.8239 ± 0.0016 Å
• c: 16.407 ± 0.0009 Å
• α: 90°
• β: 107.058 ± 0.006°
• γ: 90°
• Cell volume: 5226 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No