Information card for entry 4347593

Structure parameters

• Formula: C126 H96 N24 O24 Re6
• Calculated formula: C126 H96 N24 O24 Re6
• SMILES: c1cccc2c1cc1c(n3c[n]1[Re]1(n4cc[n](c4)[Re]4([n]5cn(c6c5cc5c(c6)cccc5)Cc5c6Cn7c8c(cc9ccccc9c8)[n](c7)[Re]7(n8cc[n](c8)[Re]8([n]9cn(c%10c9cc9c(c%10)cccc9)Cc(c6Cn6c[n](c9c6cc6c(c9)cccc6)[Re](n6cc[n]1c6)(C#[O])(C#[O])(C#[O])n1cc[n]4c1)c(C3)c5Cn1c[n](c3c1cc1c(c3)cccc1)[Re](n1cc[n]7c1)(C#[O])(C#[O])(C#[O])n1cc[n]8c1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])c2.CC(=O)C.CC(C)=O.O.CC(=O)C.CC(C)=O.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: 14.609 ± 0.004 Å
• b: 15.011 ± 0.004 Å
• c: 16.039 ± 0.005 Å
• α: 107.27 ± 0.005°
• β: 91.454 ± 0.005°
• γ: 105.883 ± 0.005°
• Cell volume: 3208.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No