Information card for entry 2228846

Structure parameters

• Chemical name: (5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-<i>tert</i>-butylphenyl) dithiophosphate]
• Formula: C56 H84 N4 Ni O4 P2 S4
• Calculated formula: C56 H84 N4 Ni O4 P2 S4
• SMILES: C1(C)CC(C)(C)[NH]2[Ni]34[N](CC2)=C(CC(C)(C)[NH]4CC[N]=13)C.c1(OP(Oc2ccc(cc2)C(C)(C)C)(=S)[S-])ccc(cc1)C(C)(C)C.c1(OP(Oc2ccc(cc2)C(C)(C)C)(=S)[S-])ccc(cc1)C(C)(C)C
• Title of publication: (5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis[<i>O</i>,<i>O</i>'-bis(4-<i>tert</i>-butylphenyl) dithiophosphate]
• Authors of publication: Lai, Chuan; Xie, Bin; Zou, Li-Ke; Feng, Jian-Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m17
• a: 9.445 ± 0.002 Å
• b: 12.168 ± 0.003 Å
• c: 12.74 ± 0.003 Å
• α: 95.965 ± 0.004°
• β: 91.36 ± 0.003°
• γ: 99.787 ± 0.004°
• Cell volume: 1433.8 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes