Information card for entry 4506427

Structure parameters

• Common name: 1,1',3,3'-tetra(2-methyl-2-nonyl)ferrocene
• Formula: C50 H90 Fe
• Calculated formula: C50 H90 Fe
• SMILES: [c]12([cH]3[cH]4[c]5([cH]1[Fe]16782345[c]2([cH]8[cH]7[c]6([cH]12)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC
• Title of publication: Structures of 1,1′,3,3′-Tetra(2-methyl-2-nonyl)ferrocenium(1+) Oxoanion(1−) Salts. Layered Materials with Alternating Ionic and Low-Dielectric Paraffin-Like Domains Through Which Anion Diffusion is Rapid
• Authors of publication: Clapsaddle, Brady J.; Caamaño, Samira; Hebert, Gretchen N.; Bayless, Michael B.; Kobayashi, Yoshihiro; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 3868
• a: 18.7606 ± 0.0008 Å
• b: 8.7418 ± 0.0004 Å
• c: 28.8086 ± 0.0012 Å
• α: 90°
• β: 101.736 ± 0.001°
• γ: 90°
• Cell volume: 4625.9 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.1387
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections: 0.1622
• Weighted residual factors for significantly intense reflections: 0.1385
• Goodness-of-fit parameter for all reflections: 0.865
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No