Information card for entry 7043415

Structure parameters

• Formula: C73 H56 Br N2 O5 Re S2
• Calculated formula: C73 H56 Br N2 O5 Re S2
• SMILES: C1(=C2N(C=CN2c2c(cc(cc2C(c2ccccc2)c2ccccc2)OC)C(c2ccccc2)c2ccccc2)c2c(cc(cc2C(c2ccccc2)c2ccccc2)OC)C(c2ccccc2)c2ccccc2)S[Re](C#[O])(C#[O])(C#[O])(S1)Br
• Title of publication: Synthesis and complexation of superbulky imidazolium-2-dithiocarboxylate ligands
• Authors of publication: Beltrán, Tomás F.; Zaragoza, Guillermo; Delaude, Lionel
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 20.7406 ± 0.0008 Å
• b: 14.4781 ± 0.0005 Å
• c: 19.8518 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5961.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No