Information card for entry 4078266

Structure parameters

• Formula: C50 H56 Cl2 N8 O8 Re2 S16
• Calculated formula: C50 H56 Cl2 N8 O8 Re2 S16
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2c(C)c(c(C)[nH]2)SC2=C(SC(S2)=C2SC(=C(S2)SC)SC)Sc2c([nH][n](c2C)[Re](C#[O])(C#[O])(C#[O])([n]2c(C)c(c(C)[nH]2)SC2=C(SC(S2)=C2SC(=C(S2)SC)SC)Sc2c([nH][n]1c2C)C)Cl)C)Cl.C1CCCO1.O1CCCC1
• Title of publication: Tricarbonyl Mono- and Dinuclear Rhenium(I) Complexes with Redox-Active Bis(pyrazole)‒Tetrathiafulvalene Ligands: Syntheses, Crystal Structures, and Properties
• Authors of publication: Xiong, Jing; Liu, Wei; Wang, Yong; Cui, Long; Li, Yi-Zhi; Zuo, Jing-Lin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 10
• Pages of publication: 3938
• a: 10.382 ± 0.002 Å
• b: 27.9179 ± 0.0014 Å
• c: 13.2827 ± 0.0016 Å
• α: 90°
• β: 113.004 ± 0.003°
• γ: 90°
• Cell volume: 3543.8 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No