Information card for entry 7032789

Structure parameters

• Formula: C17 H18 N Ni S10
• Calculated formula: C17 H18 N Ni S10
• SMILES: C12=C(S[Ni]3(S1)SC1=C(S3)SC(=S)S1)SC(=S)S2.C[N+](C)(C)CCc1ccccc1
• Title of publication: Five types of odd-even effect and crystal structure changes brought about by ω-phenylalkyl group in [Ni(dmit)2] complex salts.
• Authors of publication: Saeki, Masahiro; Dai, Kotaro; Ichimura, Shuhei; Tamaki, Yoshinori; Tomono, Kazuaki; Miyamura, Kazuo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 45
• Pages of publication: 17067 - 17074
• a: 7.96 ± 0.0004 Å
• b: 13.4856 ± 0.0007 Å
• c: 45.063 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4837.3 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No