Information card for entry 7226809

Structure parameters

• Formula: C32 H44 N Ni S8
• Calculated formula: C32 H44 N Ni S8
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)Sc3c(cccc3)S1)Sc1c(cccc1)S2.C([N+](CCCC)(CCCC)CCCC)CCC
• Title of publication: Structure-dependent electronic transitions in a new type of -electron delocalized multi-sulfur bis(dithiolene) nickel complexes
• Authors of publication: Yu, Qin; Ge, Jing-Yuan; Lv, Zhong-Peng; Wang, Hai-Ying; Zuo, Jing-Lin
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 23.2472 ± 0.0017 Å
• b: 11.0567 ± 0.0008 Å
• c: 17.3281 ± 0.0013 Å
• α: 90°
• β: 121.004 ± 0.001°
• γ: 90°
• Cell volume: 3817.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No