Information card for entry 7053695

Structure parameters

• Formula: C18 F3 N2 O18 Re3 S4
• Calculated formula: C18 F3 N2 O18 Re3 S4
• SMILES: [Re](Sc1sc(S[Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[n]([Re](C#[O])(C#[O])(C#[O])(C#[O])C#[O])n1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: A novel trinuclear Re(i) complex containing 1,3,4-thiadiazole-2,5-dithiolate: structural and spectroscopic properties
• Authors of publication: Tzeng, Biing-Chiau; Wu, Ya-Ling; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 199
• a: 9.2003 ± 0.0004 Å
• b: 16.578 ± 0.0008 Å
• c: 20.418 ± 0.001 Å
• α: 90°
• β: 101.307 ± 0.001°
• γ: 90°
• Cell volume: 3053.8 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No