Information card for entry 4078264

Structure parameters

• Formula: C21 H18 Cl N4 O3 Re S8
• Calculated formula: C21 H18 Cl N4 O3 Re S8
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])(Cl)n2c(c(c(C)n2)SC2=C(SC(=C3SC(=C(SC)S3)Sc3c(C)n1nc3C)S2)SC)C
• 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: 9.7921 ± 0.0011 Å
• b: 11.9791 ± 0.0013 Å
• c: 14.8214 ± 0.0016 Å
• α: 111.514 ± 0.002°
• β: 95.467 ± 0.003°
• γ: 109.355 ± 0.002°
• Cell volume: 1478.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No