Information card for entry 4068535

Structure parameters

• Formula: C35 H28 Cl N4 O3 Re S12
• Calculated formula: C35 H28 Cl N4 O3 Re S12
• SMILES: [Re](C#[O])(C#[O])(C#[O])(Cl)([n]1c(C)c(SC2=C(SC)SC(S2)=C2Sc3c(S2)cccc3)c(C)[nH]1)[n]1c(C)c(SC2=C(SC)SC(=C3Sc4c(S3)cccc4)S2)c(C)[nH]1
• 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: 13.3502 ± 0.0011 Å
• b: 13.4076 ± 0.0011 Å
• c: 13.5947 ± 0.0011 Å
• α: 76.869 ± 0.001°
• β: 68.157 ± 0.001°
• γ: 87.318 ± 0.001°
• Cell volume: 2197.7 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No