Information card for entry 7002662

Structure parameters

• Formula: C60 H100 B Cl Fe O8 P4
• Calculated formula: C60 H100 B Cl Fe O8 P4
• Title of publication: Precursors to dinitrogen reduction: structures and reactivity of trans-[Fe(DMeOPrPE)2(η2-H2)H]+ and trans-[Fe(DMeOPrPE)2(N2)H]+
• Authors of publication: Crossland, Justin L.; Young, Douglas M.; Zakharov, Lev N.; Tyler, David R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9253
• a: 13.5949 ± 0.0011 Å
• b: 15.4389 ± 0.0013 Å
• c: 16.0182 ± 0.0013 Å
• α: 97.94 ± 0.001°
• β: 94.032 ± 0.001°
• γ: 103.934 ± 0.001°
• Cell volume: 3213 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No