Information card for entry 7048459

Structure parameters

• Formula: C39 H36 Cl2 Fe2 N2 O8 P2 S3
• Calculated formula: C39 H36 Cl2 Fe2 N2 O8 P2 S3
• 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: 9.4838 ± 0.0019 Å
• b: 11.511 ± 0.002 Å
• c: 21.768 ± 0.004 Å
• α: 77.23 ± 0.03°
• β: 79.37 ± 0.03°
• γ: 69.84 ± 0.03°
• Cell volume: 2160.3 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No