Information card for entry 4347596

Structure parameters

• Formula: C162 H108 N24 O18 Re6
• Calculated formula: C162 H108 N24 O18 Re6
• SMILES: c12ccccc1n1c[n]2[Re]2(n3c4ccccc4[n](c3)[Re]3([n]4c5ccccc5n(c4)[Re]1(C#[O])(C#[O])(C#[O])[n]1c(c4ccccc4)c(c4ccccc4)n(c1)Cc1c4c5Cn6c[n](c(c6c6ccccc6)c6ccccc6)[Re]6([n]7c8ccccc8n(c7)[Re](n7c8c(cccc8)[n](c7)[Re](n7c8ccccc8[n]6c7)([n]6cn(C4)c(c6c4ccccc4)c4ccccc4)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])[n]4c(c6ccccc6)c(c6ccccc6)n(c4)Cc1c(Cn1c[n]2c(c1c1ccccc1)c1ccccc1)c5Cn1c[n]3c(c1c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Spheroid Metallacycles and Metallocavitands with Calixarene- and/or Cleft-Shaped Receptors on the Surface.
• Authors of publication: Shankar, Bhaskaran; Marimuthu, Rajendiran; Deval Sathiyashivan, Shankar; Sathiyendiran, Malaichamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4537 - 4544
• a: 28.127 ± 0.004 Å
• b: 19.365 ± 0.003 Å
• c: 28.965 ± 0.004 Å
• α: 90°
• β: 108.018 ± 0.002°
• γ: 90°
• Cell volume: 15003 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No