Information card for entry 8104977

Structure parameters

• Formula: C21 H33 Cl9 Fe2 N12 O9
• Calculated formula: C21 H33 Cl9 Fe2 N12 O9
• Title of publication: Cones with a three-fold symmetry constructed from three hydrogen bonded theophyllinium cations that coat [FeCl4]− anions in the crystal structure of tris(theophyllinium) bis(tetrachloridoferrate(III)) chloride trihydrate, C21H33Cl9Fe2N12O9
• Authors of publication: Reiss, Guido J.; Wyshusek, Maik
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 121 - 124
• a: 13.1897 ± 0.0003 Å
• b: 13.1897 ± 0.0003 Å
• c: 39.5222 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5954.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No