Information card for entry 4084696

Structure parameters

• Formula: C53 H48 Cl N4 O4 Re S2
• Calculated formula: C53 H48 Cl N4 O4 Re S2
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Cl)[n]2c(c(c3ccc(cc3)N(c3ccccc3)c3ccccc3)sc2c2[n]1c(c(c1ccc(cc1)N(c1ccccc1)c1ccccc1)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: 38.138 ± 0.005 Å
• b: 38.138 ± 0.005 Å
• c: 14.147 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20577 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1334
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No