Information card for entry 7021744

Structure parameters

• Formula: C127 H96 N12 O20 Re4 S6
• Calculated formula: C127 H88 N12 O20 Re4 S6
• SMILES: C(#[O])[Re]12(C#[O])(C#[O])Oc3c4ccccc4c4c5c(c6ccccc6c(c35)O1)O[Re](C#[O])(C#[O])(C#[O])(O4)[n]1c(SC)n(Cc3c(c(c(c(Cn4c(SC)[n]2c2c4cccc2)c3C)C)Cn2c3ccccc3nc2SC)C)c2ccccc12.c1ccccc1C
• 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: 28.6866 ± 0.0015 Å
• b: 18.3837 ± 0.0009 Å
• c: 25.0892 ± 0.0014 Å
• α: 90°
• β: 111.66 ± 0.006°
• γ: 90°
• Cell volume: 12296.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1214
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No