Information card for entry 4084697

Structure parameters

• Formula: C53 H44 Cl N4 O4 Re S2
• Calculated formula: C53 H44 Cl N4 O4 Re S2
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c(c(c3cc4c(cc3)n(c3c4cccc3)c3ccccc3)sc2c2[n]1c(c(c1ccc3c(c1)c1c(cccc1)n3c1ccccc1)s2)CCCC)CCCC.O
• 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: 10.7973 ± 0.0015 Å
• b: 15.792 ± 0.002 Å
• c: 16.329 ± 0.002 Å
• α: 105.68 ± 0.002°
• β: 106.247 ± 0.001°
• γ: 97.809 ± 0.002°
• Cell volume: 2505.3 ± 0.6 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: 0.0798
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No