Information card for entry 7113071

Structure parameters

• Formula: C23 H31 B Cl2 F4 Fe Ni O S4
• Calculated formula: C23 H31 B Cl2 F4 Fe Ni O S4
• Title of publication: A structural and functional mimic of the active site of NiFe hydrogenases.
• Authors of publication: Canaguier, Sigolène; Field, Martin; Oudart, Yohan; Pécaut, Jacques; Fontecave, Marc; Artero, Vincent
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 32
• Pages of publication: 5876 - 5878
• a: 10.161 ± 0.002 Å
• b: 22.746 ± 0.005 Å
• c: 13.34 ± 0.003 Å
• α: 90°
• β: 105.252 ± 0.004°
• γ: 90°
• Cell volume: 2974.6 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No