Information card for entry 7045349

Structure parameters

• Formula: C62 H53 B F20 Fe2 N2 Si2
• Calculated formula: C62 H53 B F20 Fe2 N2 Si2
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.[Fe]12345678([c]%10%11[cH]2[cH]3[cH]4[cH]5%11)[c]2([cH]7[cH]8[cH]6[cH]12)[Si]%10([NH+]1C(CCCC1(C)C)(C)C)[c]12[cH]3[Fe]456789%101[c]1([SiH](N%11C(CCCC%11(C)C)(C)C)[c]34[cH]5[cH]26)[cH]7[cH]8[cH]9[cH]%101
• Title of publication: New Reactivity at the Silicon Bridge in Sila[1]ferrocenophanes
• Authors of publication: Musgrave, Rebecca Alice; Hailes, Rebekah; Schäfer, André; Russell, Andrew David; Gates, Paul Jonathan; Manners, Ian
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 11.5252 ± 0.0005 Å
• b: 26.6215 ± 0.001 Å
• c: 18.4948 ± 0.0007 Å
• α: 90°
• β: 91.736 ± 0.003°
• γ: 90°
• Cell volume: 5671.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No