Information card for entry 1514126

Structure parameters

• Formula: C38 H58 Fe P2
• Calculated formula: C38 H58 Fe P2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](P(C1CCCCC1)C1CCCCC1)[c]15[c]6([cH]7[cH]8[cH]91)P(C1CCCCC1)C1CCCCC1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](P(C1CCCCC1)C1CCCCC1)[c]15[c]6([cH]7[cH]8[cH]91)P(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: 11.9515 ± 0.0003 Å
• b: 12.1683 ± 0.0003 Å
• c: 14.2621 ± 0.0004 Å
• α: 110.684 ± 0.001°
• β: 97.566 ± 0.001°
• γ: 114.389 ± 0.001°
• Cell volume: 1670.91 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No