Information card for entry 1514125

Structure parameters

• Formula: C39 H48 Cl2 Fe P2
• Calculated formula: C39 H48 Cl2 Fe P2
• SMILES: C(Cl)Cl.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](P(C1CCCCC1)C1CCCCC1)[c]15[cH]6[cH]7[cH]8[c]91P(c1ccccc1)c1ccccc1.C(Cl)Cl.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](P(C1CCCCC1)C1CCCCC1)[c]15[cH]6[cH]7[cH]8[c]91P(c1ccccc1)c1ccccc1
• Title of publication: Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.
• Authors of publication: Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 12
• Pages of publication: 2316 - 2331
• a: 13.4011 ± 0.0003 Å
• b: 21.5414 ± 0.0003 Å
• c: 48.6745 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14051.3 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No