Information card for entry 4506428

Structure parameters

• Formula: C50 H90 Cl Fe O4
• Calculated formula: C50 H90 Cl Fe O4
• SMILES: [c]12([cH]3[c]4([cH]5[cH]1[Fe]16782345[c]2([cH]1[c]6([cH]7[cH]82)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC)C(C)(C)CCCCCCC.Cl(=O)(=O)(=O)[O-]
• 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: 10.2152 ± 0.001 Å
• b: 8.7223 ± 0.0008 Å
• c: 27.602 ± 0.003 Å
• α: 90°
• β: 99.074 ± 0.002°
• γ: 90°
• Cell volume: 2428.6 ± 0.4 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No