Information card for entry 4106434

Structure parameters

• Formula: C49 H47 Cl2 N3 Ni3 O6 S3
• Calculated formula: C49 H47 Cl2 N3 Ni3 O6 S3
• SMILES: [Ni]123Oc4c(C=[N]3CC[S]1[Ni]13Oc5c(C=[N]3CC[S]1[Ni]13[N](CC[S]21)=Cc1c(O3)c(OCc2ccccc2)ccc1)cccc5OCc1ccccc1)cccc4OCc1ccccc1.C(Cl)Cl
• Title of publication: Metallohosts with a Heart of Carbon
• Authors of publication: Edwin C. Constable; Guoqi Zhang; Daniel Häussinger; Catherine E. Housecroft; Jennifer A. Zampese
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10776 - 10779
• a: 15.661 ± 0.003 Å
• b: 18.078 ± 0.003 Å
• c: 18.236 ± 0.003 Å
• α: 90°
• β: 115.008 ± 0.012°
• γ: 90°
• Cell volume: 4678.9 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No