Information card for entry 7005868

Structure parameters

• Formula: C20 H31 Br Cl2 F6 Fe2 N O4 P3 S2
• Calculated formula: C20 H31 Br Cl2 F6 Fe2 N O4 P3 S2
• Title of publication: Protonation, electrochemical properties and molecular structures of halogen-functionalized diiron azadithiolate complexes related to the active site of iron-only hydrogenases.
• Authors of publication: Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Sun, Licheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 34
• Pages of publication: 3812 - 3819
• a: 11.621 ± 0.002 Å
• b: 12.59 ± 0.003 Å
• c: 13.505 ± 0.003 Å
• α: 80.32 ± 0.03°
• β: 65.34 ± 0.03°
• γ: 76.92 ± 0.03°
• Cell volume: 1743 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No