Information card for entry 1566276

Structure parameters

• Formula: C113 H114 Cl18 Fe3 N6
• Calculated formula: C113 H114 Cl18 Fe3 N6
• 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