Information card for entry 2008338

Structure parameters

• Chemical name: trans-(Diaqua-O,O')(C-meso-1,5,8,12-tetramethyl-1,4,8,11- tetraazacyclotetradecane-N,N',N'',N''')Nickel(II) Chloride
• Formula: C14 H36 Cl2 N4 Ni O2
• Calculated formula: C14 H36 Cl2 N4 Ni O2
• SMILES: [C@H]1(CC[N]2([Ni]34([N](CC[NH]13)(CC[C@H](C)[NH]4CC2)C)([OH2])[OH2])C)C.[Cl-].[Cl-]
• Title of publication: <i>trans</i>-Diaqua(<i>C</i>-<i>meso</i>-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)nickel(II) dichloride
• Authors of publication: Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Liao, Fen-Ling; Chung, Chung-Sun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 543 - 545
• a: 8.984 ± 0.003 Å
• b: 11.912 ± 0.004 Å
• c: 9.548 ± 0.003 Å
• α: 90°
• β: 108.34 ± 0.03°
• γ: 90°
• Cell volume: 969.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No