Information card for entry 2228615

Structure parameters

• Chemical name: (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11- tetraazacyclotetradecane)copper(II) bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate]
• Formula: C28 H44 Cu N4 O4 P2 S4
• Calculated formula: C28 H44 Cu N4 O4 P2 S4
• SMILES: C1C[NH]2C(C[C@H](C)[NH]3[Cu]42[NH]1[C@@H](CC(C)(C)[NH]4CC3)C)(C)C.c12OP(Oc2cccc1)(=S)[S-].c12OP(Oc2cccc1)(=S)[S-]
• Title of publication: (<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane)copper(II) bis[<i>O</i>,<i>O</i>'-(<i>o</i>-phenylene)dithiophosphate]
• Authors of publication: Feng, Jian-Shen; Zou, Li-Ke; Xie, Bin; Xiang, Yang-Guang; Lai, Chuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1593
• a: 12.3107 ± 0.0004 Å
• b: 12.1612 ± 0.0003 Å
• c: 12.3703 ± 0.0004 Å
• α: 90°
• β: 107.136 ± 0.003°
• γ: 90°
• Cell volume: 1769.78 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes