Information card for entry 7106141

Structure parameters

• Formula: C86 H82 N6 Ni O12
• Calculated formula: C86 H82 N6 Ni O12
• SMILES: c1([C@@H]2[N]3=Cc4cccc(c4O[Ni]43[N]([C@H]2c2ccccc2)=Cc2cccc(c2O4)C(=O)Nc2cccc(c2NC(=O)c2ccccc2OC)C(=O)OCCCCCC)C(=O)Nc2cccc(c2NC(=O)c2ccccc2OC)C(=O)OCCCCCC)ccccc1.c1c(cccc1)C.c1ccccc1C
• Title of publication: Interplay between the diamine structure and absolute helicity in Ni–salen metallofoldamers
• Authors of publication: Zhenzhen Dong; Shi Bai; Glenn P. A. Yap; Joseph M. Fox
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3781
• a: 16.527 ± 0.003 Å
• b: 16.527 ± 0.003 Å
• c: 27.868 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7612 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No