Information card for entry 4309319

Structure parameters

• Formula: C28 H28 Fe N2
• Calculated formula: C28 H28 Fe N2
• SMILES: [Fe]12345678([c]9(/C=N/Cc%10ccc(C)cc%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81/C=N/Cc1ccc(cc1)C
• Title of publication: Chemical and Electrochemical Formation of Pseudorotaxanes Composed of Alkyl(ferrocenylmethyl)ammmonium and Dibenzo[24]crown-8
• Authors of publication: Masaki Horie; Yuji Suzaki; Kohtaro Osakada
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5844 - 5853
• a: 5.9651 ± 0.0011 Å
• b: 13.627 ± 0.002 Å
• c: 27.819 ± 0.008 Å
• α: 90°
• β: 102.955 ± 0.012°
• γ: 90°
• Cell volume: 2203.7 ± 0.8 ų
• Cell temperature: 113.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No