Information card for entry 4101413

Structure parameters

• Formula: C80 H90 N6 Ni O12
• Calculated formula: C80 H90 N6 Ni O12
• SMILES: c1cc2[N]3=Cc4cccc(c4O[Ni]43Oc3c(C=[N]4c2cc1)cccc3C(=O)Nc1cccc(c1NC(=O)c1cccc2c1OC[C@H]2C)C(=O)OCCCCCCCCCCCC)C(=O)Nc1cccc(c1NC(=O)c1cccc2c1OC[C@H]2C)C(=O)OCCCCCCCCCCCC
• Title of publication: Control of absolute helicity in single-stranded abiotic metallofoldamers.
• Authors of publication: Dong, Zhenzhen; Karpowicz, Jr, Richard J; Bai, Shi; Yap, Glenn P A; Fox, Joseph M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 44
• Pages of publication: 14242 - 14243
• a: 14.755 ± 0.002 Å
• b: 14.755 ± 0.002 Å
• c: 32.076 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6983 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No