Information card for entry 4347592

Structure parameters

• Formula: C144 H96 N24 O20 Re6
• Calculated formula: C144 H96 N24 O20 Re6
• SMILES: c1ccc2c(c1)cc1c(c2)n2c[n]1[Re]1(C#[O])(C#[O])(C#[O])n3c4cc5c(cccc5)cc4[n](c3)[Re]3(C#[O])(C#[O])(C#[O])n4c5cc6ccccc6cc5[n](c4)[Re]2(C#[O])(C#[O])(C#[O])[n]2c4ccccc4n(c2)Cc2c4c(c5c(c2Cn2c6ccccc6[n](c2)[Re]2(C#[O])(C#[O])(C#[O])[n]6c7cc8ccccc8cc7n(c6)[Re](C#[O])(C#[O])([n]6c7c(cc8ccccc8c7)n(c6)[Re](C#[O])(C#[O])(C#[O])([n]6c7cc8ccccc8cc7n2c6)[n]2c6ccccc6n(C4)c2)([n]2cn(C5)c4c2cccc4)C#[O])Cn2c[n]1c1c2cccc1)Cn1c2ccccc2[n]3c1.O=C(C)C.O=C(C)C
• 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: 16.3674 ± 0.0012 Å
• b: 27.1222 ± 0.0019 Å
• c: 34.577 ± 0.003 Å
• α: 90°
• β: 120.171 ± 0.011°
• γ: 90°
• Cell volume: 13270 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.213
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.3655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No