Information card for entry 1566276

Structure parameters

• Formula: C113 H114 Cl18 Fe3 N6
• Calculated formula: C113 H114 Cl18 Fe3 N6
• SMILES: [Fe]123456789[cH]%10[cH]8[cH]3[c]1([cH]2%10)c1ccc(/C=N/Cc2c(c3c(c(C/N=C/c8ccc([c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([c]%10([cH]%14[cH]%15[cH]%16[cH]%13%10)c%10ccc(/C=N/Cc%13c(c(c(c(C/N=C/c%14ccc([c]%155[cH]4[cH]9[cH]6[cH]7%15)cc%14)c%13CC)CC)C/N=C/c4ccc([c]56[Fe]79%13%14%15%16%19([c]%20([cH]7[cH]9[cH]%19[cH]%13%20)c7ccc(/C=N/C3)cc7)[cH]5[cH]%14[cH]%16[cH]6%15)cc4)CC)cc%10)[cH]%11[cH]%18[cH]%12%17)cc8)c2CC)CC)CC)cc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.C(C)CCC
• Title of publication: Fast, solvent-free synthesis of ferrocene-containing organic cages <i>via</i> dynamic covalent chemistry in the solid state.
• Authors of publication: Kunde, Tom; Pausch, Tobias; Guńka, Piotr A; Krzyżanowski, Maurycy; Kasprzak, Artur; Schmidt, Bernd M.
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2877 - 2883
• a: 16.0318 ± 0.0003 Å
• b: 17.0394 ± 0.0002 Å
• c: 21.0388 ± 0.0004 Å
• α: 102.395 ± 0.001°
• β: 99.882 ± 0.002°
• γ: 91.283 ± 0.001°
• Cell volume: 5519.49 ± 0.17 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No