Information card for entry 2007114

Structure parameters

• Chemical name: Chloro[N,N',N''-trimethyl-1,5,9-triazacyclododecane] Zinc(II) Hexafluorophosphate.
• Formula: C12 H27 Cl F6 N3 P Zn
• Calculated formula: C12 H27 Cl F6 N3 P Zn
• SMILES: [Zn]12(Cl)[N]3(C)CCC[N]1(C)CCC[N]2(C)CCC3.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Chloro(<i>N</i>,<i>N</i>',<i>N</i>''-trimethyl-1,5,9-triazacyclododecane-κ^3^<i>N</i>)zinc(II) Hexafluorophosphate
• Authors of publication: Alcock, Nathaniel W.; Clase, Howard J.; Siltchenko, Svetlana; Rybak-Akimova, Elena; Busch, Daryle H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 338 - 340
• a: 15.896 ± 0.002 Å
• b: 11.1691 ± 0.0005 Å
• c: 10.365 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1840.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes