Information card for entry 7000000

Structure parameters

• Common name: compound Li2(3)
• Chemical name: compound Li2[3]
• Formula: C66 H102 B2 Fe3 Li2 O16
• Calculated formula: C66 H102 B2 Fe3 Li2 O16
• SMILES: [B](C)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]7[cH]8[cH]6[cH]12)([c]12[cH]3[cH]4[cH]5[cH]2[Fe]26781345[c]1([cH]2[cH]6[cH]7[cH]81)[B](C)(C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
• 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: 9.707 ± 0.001 Å
• b: 11.257 ± 0.001 Å
• c: 15.763 ± 0.002 Å
• α: 79.386 ± 0.008°
• β: 80.22 ± 0.008°
• γ: 86.776 ± 0.008°
• Cell volume: 1667.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No