Information card for entry 2206382

Structure parameters

• Chemical name: (5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8- diacetato)nickel(II) tetrahydrate
• Formula: C20 H46 N4 Ni O8
• Calculated formula: C20 H46 N4 Ni O8
• SMILES: [Ni]12345OC(=O)C[N]62[C@@H](C)CC([NH]3CC[N]4(CC(=O)O1)[C@@H](C)CC([NH]5CC6)(C)C)(C)C.O.O.O.O.[Ni]12345OC(=O)C[N]62[C@H](C)CC([NH]3CC[N]4(CC(=O)O1)[C@H](C)CC([NH]5CC6)(C)C)(C)C.O.O.O.O
• Title of publication: (5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-1,8-diacetato)nickel(II) tetrahydrate
• Authors of publication: Wang, Shi-Fan; Xue, Jia-Yu; Shi, Lei; Zhu, Hai-Liang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m1481 - m1483
• a: 9.1863 ± 0.0006 Å
• b: 13.8653 ± 0.0009 Å
• c: 19.987 ± 0.001 Å
• α: 90°
• β: 93.604 ± 0.001°
• γ: 90°
• Cell volume: 2540.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.062
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes