Information card for entry 2013960

Structure parameters

• Formula: C21 H42 Cl5 N4 O Re S4
• Calculated formula: C21 H42 Cl5 N4 O Re S4
• SMILES: [Re](Cl)(Cl)(Cl)(Cl)(Cl)=O.S(C(=S)C(=[N+](CC)CC)N(CC)CC)CSC(=S)C(=[N+](CC)CC)N(CC)CC
• Title of publication: A metal-mediated dimerization of the ligand bis(<i>N</i>,<i>N</i>-diethylamino)carbeniumdithiocarboxylate
• Authors of publication: Banerjee, Sangeeta Ray; Zubieta, Jon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m208 - m209
• a: 13.1381 ± 0.0005 Å
• b: 16.3486 ± 0.0007 Å
• c: 15.7094 ± 0.0006 Å
• α: 90°
• β: 94.003 ± 0.001°
• γ: 90°
• Cell volume: 3366 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0289
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes