Information card for entry 2227652

Structure parameters

• Chemical name: 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridomanganate(II)
• Formula: C8 H15 Cl4 Mn N3
• Calculated formula: C8 H15 Cl4 Mn N3
• SMILES: [Mn](Cl)(Cl)([Cl-])[Cl-].[NH+]12CC[N+](CC#N)(CC1)CC2
• Title of publication: 1-Cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane tetrachloridomanganate(II)
• Authors of publication: Guo, Min; Zhao, Min Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1414
• a: 8.373 ± 0.003 Å
• b: 13.713 ± 0.006 Å
• c: 12.188 ± 0.005 Å
• α: 90°
• β: 93.657 ± 0.008°
• γ: 90°
• Cell volume: 1396.6 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes