Information card for entry 2242333

Structure parameters

• Chemical name: Tris[4-(dimethylamino)pyridinium] pentakis(thiocyanato-κ<i>N</i>)manganate(II)
• Formula: C26 H33 Mn N11 S5
• Calculated formula: C26 H33 Mn N11 S5
• SMILES: [Mn](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C
• Title of publication: Crystal structures of bis[4-(dimethylamino)pyridinium] tetrakis(thiocyanato-κ<i>N</i>)manganate(II) and tris[4-(dimethylamino)pyridinium] pentakis(thiocyanato-κ<i>N</i>)manganate(II)
• Authors of publication: Neumann, Tristan; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 15 - 20
• a: 10.832 ± 0.0002 Å
• b: 28.161 ± 0.0005 Å
• c: 11.3392 ± 0.0002 Å
• α: 90°
• β: 90.098 ± 0.001°
• γ: 90°
• Cell volume: 3458.9 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes