Information card for entry 7000001

Structure parameters

• Common name: Li(2)
• Chemical name: Li[2]
• Formula: C39 H58 B Cl2 Fe2 Li O8
• Calculated formula: C39 H58 B Cl2 Fe2 Li O8
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B](C)(C)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81.[Li]123456([O]7CC[O]3CC[O]2CC[O]1CC7)[O]1CC[O]6CC[O]5CC[O]4CC1.C(Cl)Cl
• Title of publication: Electronic interactions in oligoferrocenes with cationic, neutral and anionic four-coordinate boron bridges.
• Authors of publication: Scheibitz, Matthias; Heilmann, Julia B.; Winter, Rainer F.; Bolte, Michael; Bats, Jan W.; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 159 - 170
• a: 33.7681 ± 0.0017 Å
• b: 25.2931 ± 0.0011 Å
• c: 22.5567 ± 0.0011 Å
• α: 90°
• β: 122.115 ± 0.003°
• γ: 90°
• Cell volume: 16317.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No