Information card for entry 2218095

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>'-dibenzyl dithiophosphate)
• Formula: C44 H64 N4 Ni O4 P2 S4
• Calculated formula: C44 H64 N4 Ni O4 P2 S4
• SMILES: C1C[NH]2[Ni]34[NH]1C(C)(C)C[C@H](C)[NH]4CC[NH]3C(C[C@H]2C)(C)C.C(OP(OCc1ccccc1)(=S)[S-])c1ccccc1.C(OP(OCc1ccccc1)(=S)[S-])c1ccccc1
• 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>'-dibenzyl dithiophosphate)
• Authors of publication: Xie, Bin; Zou, Li-Ke; He, Yi-Guo; Feng, Jian-Shen; Zhang, Xiu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m622
• a: 16.371 ± 0.005 Å
• b: 14.917 ± 0.005 Å
• c: 9.964 ± 0.004 Å
• α: 90°
• β: 103.11 ± 0.03°
• γ: 90°
• Cell volume: 2369.9 ± 1.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes