Information card for entry 4068534

Structure parameters

• Formula: C16 H20 N2 O S8
• Calculated formula: C16 H20 N2 O S8
• SMILES: S1CCCSC2=C1S/C(=C1\SC(=C(S1)SC)Sc1c(C)n[nH]c1C)S2.CO
• Title of publication: Syntheses, Structures, and Properties of Tricarbonyl (Chloro) Rhenium(I) Complexes with Redox-Active Tetrathiafulvalene−Pyrazole Ligands
• Authors of publication: Liu, Wei; Xiong, Jing; Wang, Yong; Zhou, Xin-Hui; Wang, Ru; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 755
• a: 7.9103 ± 0.0013 Å
• b: 12.213 ± 0.002 Å
• c: 12.503 ± 0.002 Å
• α: 85.206 ± 0.003°
• β: 80.115 ± 0.003°
• γ: 71.614 ± 0.003°
• Cell volume: 1128.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No