Information card for entry 4341483

Structure parameters

• Formula: C128 H90 N24 O19 Re6
• Calculated formula: C128 H88 N24 O19 Re6
• SMILES: [Re]12([n]3cn(c4ccccc34)Cc3c4c5c6c(c3Cn3c[n]([Re]7([n]8cn([Re]([n]9cn(C4)c4c9cccc4)([n]4cn([Re]([n]9cn7c7ccccc97)([n]7cn(C6)c6c7cccc6)(C#[O])(C#[O])C#[O])c6c4cccc6)(C#[O])(C#[O])C#[O])c4c8cccc4)(C#[O])(C#[O])C#[O])c4ccccc34)Cn3c[n]([Re]([n]4cn1c1ccccc41)(n1c[n]([Re]([n]4cn(C5)c5ccccc45)(n4c[n]2c2c4cccc2)(C#[O])(C#[O])C#[O])c2c1cccc2)(C#[O])(C#[O])C#[O])c1c3cccc1)(C#[O])(C#[O])C#[O].O.c1(ccccc1)C.Cc1ccccc1
• 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: 25.9609 ± 0.0005 Å
• b: 16.7409 ± 0.0004 Å
• c: 27.4125 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11913.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No