Information card for entry 4084581

Structure parameters

• Formula: C79 H101 Fe2 Li2
• Calculated formula: C79 H101 Fe2 Li2
• SMILES: [Li]1[c]23([c]4([Fe]56789%103([c]2([cH]%10[cH]45)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)[cH]2[cH]8[cH]9[cH]7[cH]62)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)[Li][c]231[c]1([Fe]4567892([c]3([cH]4[cH]15)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)[cH]1[cH]6[cH]7[cH]8[cH]91)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1ccccc1
• Title of publication: Isolation and Structural Characterization of a Lewis Base-Free Monolithioferrocene
• Authors of publication: Sasamori, Takahiro; Suzuki, Yuko; Tokitoh, Norihiro
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6696
• a: 10.7563 ± 0.0002 Å
• b: 15.8931 ± 0.0002 Å
• c: 20.4481 ± 0.0004 Å
• α: 94.1096 ± 0.0012°
• β: 91.3739 ± 0.0007°
• γ: 101.653 ± 0.0008°
• Cell volume: 3412.12 ± 0.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No