Information card for entry 4341484

Structure parameters

• Formula: C140 H104 N24 O22 Re6
• Calculated formula: C140 H96 N24 O22 Re6
• SMILES: c1cccc2c1n1c[n]2[Re]2(n3c4ccccc4[n]([Re]4([n]5c6ccccc6n(c5)[Re]1(C#[O])(C#[O])(C#[O])[n]1c5ccccc5n(c1)Cc1c5c(Cn6c7c(cccc7)[n]4c6)c4Cn6c7ccccc7[n](c6)[Re]6(n7c8c([n](c7)[Re]([n]7c9ccccc9n(c7)[Re]([n]7c9ccccc9n6c7)([n]6c7ccccc7n(c6)C5)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])[n]5c6ccccc6n(c5)Cc1c4Cn1c4ccccc4[n]2c1)cccc8)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c3)(C#[O])(C#[O])C#[O].CC(C)=O.CC(=O)C.c1ccccc1C.CC(C)=O.CC(=O)C.c1ccccc1C
• 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: 15.2036 ± 0.0005 Å
• b: 26.6716 ± 0.0007 Å
• c: 17.0589 ± 0.0007 Å
• α: 90°
• β: 109.411 ± 0.004°
• γ: 90°
• Cell volume: 6524.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No