Information card for entry 2311719

Structure parameters

• Chemical name: Tetramethylammonium tetrachloroferrate(III)
• Formula: C4 H12 Cl4 Fe N
• Calculated formula: C4 H12 Cl4 Fe N
• SMILES: C[N+](C)(C)C.[Cl-][Fe](Cl)(Cl)Cl
• Title of publication: Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.
• Authors of publication: Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 844 - 855
• a: 13.1361 ± 0.001 Å
• b: 14.0158 ± 0.0011 Å
• c: 6.4831 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1193.62 ± 0.16 ų
• Cell temperature: 260 K
• Ambient diffraction temperature: 260 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b m a
• Hall space group symbol: -P 2a 2ab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections: 0.1125
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No