Information card for entry 2228820

Structure parameters

• Chemical name: (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11- tetraazacyclotetradecane)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) thiophosphate]
• Formula: C44 H64 N4 Ni O6 P2 S2
• Calculated formula: C44 H64 N4 Ni O6 P2 S2
• SMILES: c1(ccc(cc1)C)OP(Oc1ccc(cc1)C)(O[Ni]123([NH]4CC[NH]1C(C)(C)C[C@H]([NH]2CC[NH]3C(C[C@@H]4C)(C)C)C)OP(Oc1ccc(cc1)C)(Oc1ccc(cc1)C)=S)=S
• Title of publication: (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) thiophosphate]
• Authors of publication: Xiang, Yang-Guang; Xie, Bin; Zou, Li-Ke; Feng, Jian-Shen; Lai, Chuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m59
• a: 10.977 ± 0.002 Å
• b: 16.36 ± 0.003 Å
• c: 12.767 ± 0.003 Å
• α: 90°
• β: 94.85 ± 0.03°
• γ: 90°
• Cell volume: 2284.5 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• 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: 0.0852
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes