Information card for entry 7021747

Structure parameters

• Formula: C48 H38 N6 O12 Re2 S3
• Calculated formula: C48 H38 N6 O12 Re2 S3
• SMILES: [Re]12(Oc3c(O)c4O[Re](Oc4c(O)c3O1)([n]1c(SC)n(c3ccccc13)Cc1c(C)c(c(C)c(Cn3c4ccccc4nc3SC)c1C)Cn1c3c([n]2c1SC)cccc3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• 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: 12.8639 ± 0.0002 Å
• b: 21.2643 ± 0.0004 Å
• c: 21.535 ± 0.0004 Å
• α: 107.672 ± 0.002°
• β: 90.28 ± 0.001°
• γ: 100.23 ± 0.002°
• Cell volume: 5512.64 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No