Information card for entry 4084693

Structure parameters

• Formula: C17 H20 Cl N2 O3 Re S2
• Calculated formula: C17 H20 Cl N2 O3 Re S2
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c(csc2c2[n]1c(cs2)CCCC)CCCC
• Title of publication: Tuning the Spectroscopic, Electrochemical, and Single-Crystal Conductance Properties of a Series of Rhenium-Containing Bithiazoles with Different Donor/Acceptor Hybrids
• Authors of publication: Tao, Tao; Qian, Hui-Fen; Huang, Wei; You, Xiao-Zeng
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5120
• a: 7.806 ± 0.002 Å
• b: 11.322 ± 0.003 Å
• c: 13.029 ± 0.004 Å
• α: 112.907 ± 0.004°
• β: 91.93 ± 0.004°
• γ: 98.577 ± 0.004°
• Cell volume: 1043.5 ± 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: 0.1063
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No