Information card for entry 2012048

Structure parameters

• Formula: C40 H36 N2 Ni O4 P2 S4
• Calculated formula: C40 H36 N2 Ni O4 P2 S4
• SMILES: [Ni]123(SP(=[S]1)(Oc1ccc(cc1)C)Oc1ccc(cc1)C)(SP(=[S]2)(Oc1ccc(cc1)C)Oc1ccc(cc1)C)[n]1cccc2ccc4ccc[n]3c4c12
• Title of publication: Bis(<i>O</i>,<i>O</i>'-di-<i>p</i>-tolyldithiophosphato-<i>S</i>,<i>S</i>')(1,10-phenanthroline-<i>N</i>,<i>N</i>')nickel(II)
• Authors of publication: Hao, Qingli; Fun, Hoong-Kun; Chantrapromma, Suchada; Razak, Ibrahim Abdul; Jian, Fangfang; Yang, Xujie; Lu, Lude; Wang, Xin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 717 - 718
• a: 11.1819 ± 0.0002 Å
• b: 12.0934 ± 0.0002 Å
• c: 17.286 ± 0.0002 Å
• α: 107.693 ± 0.001°
• β: 96.349 ± 0.001°
• γ: 109.896 ± 0.001°
• Cell volume: 2033.41 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes