Information card for entry 2228460

Structure parameters

• Chemical name: (<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11- tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
• Formula: C52 H60 N4 Ni O4 P2 S4
• Calculated formula: C52 H60 N4 Ni O4 P2 S4
• SMILES: C1(C[C@H](c2ccccc2)[NH]2CC[N]3[Ni]42[N]=1CC[NH]4[C@@H](CC=3C)c1ccccc1)C.O(P(Oc1ccc(cc1)C)(=S)[S-])c1ccc(cc1)C.O(P(Oc1ccc(cc1)C)(=S)[S-])c1ccc(cc1)C
• Title of publication: (<i>C-meso-N-meso</i>-5,12-Dimethyl-7,14-diphenyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-methylphenyl) dithiophosphate]
• Authors of publication: Zou, Li-Ke; Xie, Bin; Feng, Jian-Shen; Lai, Chuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1663 - m1664
• a: 10.04828 ± 0.00018 Å
• b: 19.6896 ± 0.0004 Å
• c: 13.5112 ± 0.0003 Å
• α: 90°
• β: 106.9 ± 0.002°
• γ: 90°
• Cell volume: 2557.7 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.0473
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes