Information card for entry 7228763

Structure parameters

• Chemical name: 4-Ferrocenylethynyl-[2, 2]paracyclophane
• Formula: C28 H24 Fe
• Calculated formula: C28 H24 Fe
• Title of publication: Self-assembly of conducting cocrystals via iodine—-π(Cp) interactions
• Authors of publication: Torubaev, Yury; Lyssenko, Konstantin A.; Barzilovich, Petro Yu.; Mobin, Shaikh M.; Singh, Ajeet; Saratov, George A.; Mathur, Pradeep
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 22.7859 ± 0.0018 Å
• b: 7.8177 ± 0.0005 Å
• c: 11.411 ± 0.0008 Å
• α: 90°
• β: 94.96 ± 0.007°
• γ: 90°
• Cell volume: 2025.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1446
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No