Information card for entry 4111846

Structure parameters

• Formula: C65 H66 Cl3 N7 Ni O8
• Calculated formula: C65 H66 Cl3 N7 Ni O8
• SMILES: [Ni]123[N](c4c([N]1=Cc1cccc(C(=O)Nc5c(NC(=O)c6c(OC)cccc6)cccc5)c1O2)cc(c(c4)CCCCCC)CCCCCC)=Cc1cccc(c1O3)C(=O)Nc1ccccc1NC(=O)c1ccccc1OC.ClC(Cl)Cl.N#CC
• Title of publication: Abiotic Metallofoldamers as Electrochemically Responsive Molecules
• Authors of publication: Fan Zhang; Shi Bai; Glenn P. A. Yap; Vinod Tarwade; Joseph M. Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10590 - 10599
• a: 15.742 ± 0.002 Å
• b: 16.419 ± 0.002 Å
• c: 23.119 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5975.5 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No