Information card for entry 1566277

Structure parameters

• Formula: C75 H58 Fe3 N8 O0.5
• Calculated formula: C75 H58 Fe3 N8 O0.5
• 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: 10.8575 ± 0.0002 Å
• b: 16.0366 ± 0.0002 Å
• c: 19.8722 ± 0.0003 Å
• α: 107.932 ± 0.001°
• β: 90.985 ± 0.002°
• γ: 106.814 ± 0.001°
• Cell volume: 3129.76 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No