Information card for entry 1566275

Structure parameters

• Formula: C69 H75 Cl9 Fe3 N6 O0.39
• Calculated formula: C69 H75 Cl9 Fe3 N6 O0.391
• 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: 13.1378 ± 0.0003 Å
• b: 16.3059 ± 0.0003 Å
• c: 19.0267 ± 0.0003 Å
• α: 97.399 ± 0.002°
• β: 93.732 ± 0.002°
• γ: 113.532 ± 0.002°
• Cell volume: 3675.33 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No