Information card for entry 7021746

Structure parameters

• Formula: C57 H38 N6 O12 Re2 S3
• Calculated formula: C57 H38 N6 O12 Re2 S3
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])[n]3c4ccccc4n(c3c3cccs3)Cc3c(c(Cn4c5c(cccc5)[n](c4c4cccs4)[Re]4(C#[O])(C#[O])(C#[O])Oc5c(c(c(c(c5O4)O)O2)O1)O)c(c(c3C)Cn1c2ccccc2nc1c1cccs1)C)C
• Title of publication: Rhenium(i) based metallocalix[4]arenes decorated with free functionalized benzimidazolyl units.
• Authors of publication: Rajakannu, Palanisamy; Elumalai, Palani; Shankar, Bhaskaran; Hussain, Firasat; Sathiyendiran, Malaichamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11359 - 11362
• a: 23.346 ± 0.003 Å
• b: 13.6127 ± 0.0009 Å
• c: 18.1764 ± 0.0016 Å
• α: 90°
• β: 110.725 ± 0.012°
• γ: 90°
• Cell volume: 5402.7 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.203
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No