Information card for entry 2223228

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>S</i>-dibenzyl dithiophosphate)
• Formula: C44 H64 Cu N4 O4 P2 S4
• Calculated formula: C44 H64 Cu N4 O4 P2 S4
• SMILES: C1C[NH]2[C@H](CC(C)(C)[NH]3[Cu]42[NH]1C(C)(C[C@@H](C)[NH]4CC3)C)C.C(OP([O-])(=S)SCc1ccccc1)c1ccccc1.C(OP([O-])(=S)SCc1ccccc1)c1ccccc1
• 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>S</i>-dibenzyl dithiophosphate)
• Authors of publication: Feng, Jian-Shen; Zou, Li-Ke; Xie, Bin; Wu, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: m1022
• a: 11.476 ± 0.004 Å
• b: 17.592 ± 0.004 Å
• c: 11.945 ± 0.004 Å
• α: 90°
• β: 99.78 ± 0.02°
• γ: 90°
• Cell volume: 2376.5 ± 1.3 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes