Information card for entry 4307283

Structure parameters

• Formula: C45 H29 Cl12 N5 Ni O S4
• Calculated formula: C45 H18 Cl12 N5 Ni O S4
• SMILES: [Ni]123N(c4c(S1)cc1nc(sc1c4)c1cc(Cl)cc(Cl)c1)[C@H](c1cc(Cl)cc(Cl)c1)[C@H](N3c1c(S2)cc2nc(sc2c1)c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.ClCCl.ClCCl.O=CN(C)C.[Ni]123N(c4c(S1)cc1nc(sc1c4)c1cc(Cl)cc(Cl)c1)[C@@H](c1cc(Cl)cc(Cl)c1)[C@@H](N3c1c(S2)cc2nc(sc2c1)c1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1.ClCCl.ClCCl.O=CN(C)C
• Title of publication: Square-Planar N2S2NiII Complexes with an Extended π-Conjugated System
• Authors of publication: Tatsuya Kawamoto; Kazunori Takeda; Masato Nishiwaki; Takashi Aridomi; Takumi Konno
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4239 - 4247
• a: 11.85 ± 0.03 Å
• b: 12.63 ± 0.04 Å
• c: 19.59 ± 0.05 Å
• α: 95 ± 0.3°
• β: 102.3 ± 0.2°
• γ: 113.6 ± 0.2°
• Cell volume: 2576 ± 14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1704
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No