Information card for entry 7002661

Structure parameters

• Formula: C60 H101 B Fe N2 O8 P4
• Calculated formula: C60 H101 B Fe N2 O8 P4
• SMILES: [FeH]12([P](CC[P]1(CCCOC)CCCOC)(CCCOC)CCCOC)([P](CC[P]2(CCCOC)CCCOC)(CCCOC)CCCOC)[N]#N.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.466 ± 0.002 Å
• b: 15.443 ± 0.003 Å
• c: 16.219 ± 0.003 Å
• α: 97.261 ± 0.003°
• β: 94.169 ± 0.003°
• γ: 104.408 ± 0.003°
• Cell volume: 3221.5 ± 1 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: 0.0561
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No