Information card for entry 4307280

Structure parameters

• Formula: C37 H25 N3 Ni S3
• Calculated formula: C37 H25 N3 Ni S3
• SMILES: [Ni]123[N](c4c(S2)cccc4)=C(C(=[N]3c2c(S1)cc1nc(sc1c2)c1ccccc1)c1ccccc1)c1c2ccccc2ccc1
• 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: 11.73 ± 0.008 Å
• b: 18.139 ± 0.013 Å
• c: 13.679 ± 0.005 Å
• α: 90°
• β: 94.6 ± 0.03°
• γ: 90°
• Cell volume: 2901 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.143
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No