Information card for entry 4101308

Structure parameters

• Formula: C4 H12 Cl3 Mn N
• Calculated formula: C4 Cl3 Mn N
• Title of publication: Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure.
• Authors of publication: Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 28
• Pages of publication: 9205 - 9210
• a: 9.0893 ± 0.0004 Å
• b: 9.0893 ± 0.0004 Å
• c: 6.4724 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 463.08 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 380000 kPa
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1458
• Diffraction radiation wavelength: 0.6984 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No