Information card for entry 2008524

Structure parameters

• Chemical name: Cis-(Nitrato-O,O')(C-rac-1,5,8,12-tetramethyl-1,4,8,11- tetraazacyclotetradecane-N,N',N'',N''')nickel(II) Nitrate
• Formula: C14 H32 N6 Ni O6
• Calculated formula: C14 H32 N6 Ni O6
• SMILES: C1C[NH]2[C@@H](CC[N]3([Ni]452([N]1(C)CC[C@@H](C)[NH]4CC3)ON(=O)=[O]5)C)C.N(=O)(=O)[O-].C1C[NH]2[C@H](CC[N]3([Ni]452([N]1(C)CC[C@H](C)[NH]4CC3)ON(=O)=[O]5)C)C.N(=O)(=O)[O-]
• Title of publication: <i>cis</i>-(Nitrato-<i>O</i>,<i>O</i>')[(1<i>RS</i>,4<i>SR</i>,5<i>SR</i>,8<i>RS</i>,11<i>SR</i>,12<i>SR</i>)-<i>C</i>-<i>rac</i>-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>]nickel(II) nitrate
• 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: 5
• Pages of publication: 724 - 726
• a: 10.399 ± 0.003 Å
• b: 14.467 ± 0.005 Å
• c: 14.216 ± 0.006 Å
• α: 90°
• β: 104.27 ± 0.03°
• γ: 90°
• Cell volume: 2072.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No