Information card for entry 4341485

Structure parameters

• Formula: C120 H90 N30 O22 Re6
• Calculated formula: C120 H90 N30 O22 Re6
• SMILES: n1n2c3ccccc3[n]1[Re]1(C#[O])(C#[O])([n]3c4ccccc4n(c3)Cc3c4Cn5c[n](c6c5cccc6)[Re]5(C#[O])(C#[O])(C#[O])[n]6nn(c7c6cccc7)[Re]6([n]7nn(c8ccccc78)[Re]([n]7cn(Cc3c3c(C[n+]8c9ccccc9n6c8)c4Cn4c[n]([Re]2(C#[O])(C#[O])(C#[O])n2c6c(cccc6)[n](n2)[Re](C#[O])(C#[O])(C#[O])([n]2nn1c1c2cccc1)[n]1cn(C3)c2c1cccc2)c1c4cccc1)c1c7cccc1)(C#[O])(C#[O])(C#[O])n1c2c(cccc2)[n]5n1)(C#[O])(C#[O])C#[O])C#[O].C(=O)(C)C.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
• Title of publication: Spheroid metallocavitands with eight calixarene-shaped receptors on the surface.
• Authors of publication: Shankar, Bhaskaran; Elumalai, Palani; Deval Sathiyashivan, Shankar; Sathiyendiran, Malaichamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10018 - 10020
• a: 15.6698 ± 0.0005 Å
• b: 25.8978 ± 0.0007 Å
• c: 15.7823 ± 0.0006 Å
• α: 90°
• β: 105.158 ± 0.004°
• γ: 90°
• Cell volume: 6181.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No