Information card for entry 4064125

Structure parameters

• Formula: C21.5 H13.5 Cl2.5 N2 O3.5 Re S6
• Calculated formula: C21.5 H13.5 Cl2.5 N2 O3.5 Re S6
• SMILES: c1ccc2c3c4c(ccc[n]4[Re](C#[O])(C#[O])(C#[O])(Cl)[n]13)c1c2SC(S1)=C1SC(=C(S1)SC)SC.C(Cl)(Cl)Cl.O
• Title of publication: Syntheses, Characterization, and Properties of Rhenium(I) Tricarbonyl Complexes with Tetrathiafulvalene-Fused Phenanthroline Ligands
• Authors of publication: Qin, Jie; Hu, Liang; Li, Gao-Nan; Wang, Xi-Sen; Xu, Yan; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2173
• a: 14.4425 ± 0.0012 Å
• b: 14.801 ± 0.002 Å
• c: 15.0311 ± 0.0014 Å
• α: 109.162 ± 0.002°
• β: 93.823 ± 0.003°
• γ: 105.541 ± 0.002°
• Cell volume: 2881.6 ± 0.5 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: 0.078
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No