Information card for entry 7106394

Structure parameters

• Formula: C86 H16 Cd Cl2 N6 O10
• Calculated formula: C85 H14 Cd N6 O10
• SMILES: [Cd]12345([n]6cc(COC(=O)C7(C89c%10c%11c%12c8c8c%13c%14C79c7c9c%10c%10c%15c%11c%11c%16c%12c%12c8c8c%13c%13c%17c%14c7c7c%14c9c%10c9c%10c%15c%11c%11c%15c%16c%12c%12c8c8c%13c%13c%17c7c7c%14c9c9c%10c%11c%10c%15c%12c8c8c%13c7c9c%108)C(=O)OCc7c[n]2c(cc7)c2[n]3cccc2)ccc6c2[n]1cccc2)(ON(=[O]4)=O)[O]=N(=O)O5
• Title of publication: Encapsulation of transition metal atoms into carbon nanotubes: a supramolecular approach
• Authors of publication: Jian Fan; Thomas W. Chamberlain; Yu Wang; Sihai Yang; Alexander J. Blake; Martin Schroder; Andrei N. Khlobystov
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5696
• a: 36.351 ± 0.002 Å
• b: 17.1037 ± 0.001 Å
• c: 19.3682 ± 0.0011 Å
• α: 90°
• β: 93.364 ± 0.002°
• γ: 90°
• Cell volume: 12021.2 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0879
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.6911 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No