Information card for entry 7021257

Structure parameters

• Formula: C127 H80 Cl2 Fe8 N4 O22 P8 S8
• Calculated formula: C127 H80 Cl2 Fe8 N4 O22 P8 S8
• Title of publication: Models of the iron-only hydrogenase: a comparison of chelate and bridge isomers of Fe2(CO)4{Ph2PN(R)PPh2}(μ-pdt) as proton-reduction catalysts.
• Authors of publication: Ghosh, Shishir; Hogarth, Graeme; Hollingsworth, Nathan; Holt, Katherine B.; Richards, Idris; Richmond, Michael G.; Sanchez, Ben E.; Unwin, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6775 - 6792
• a: 21.7006 ± 0.0012 Å
• b: 15.385 ± 0.0009 Å
• c: 20.0483 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6693.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No