Information card for entry 7152070

Structure parameters

• Formula: C48 H44 N18 O13
• Calculated formula: C48 H44 N18 O13
• SMILES: O1N=CNC(=O)c2nc(ccc2)C(=O)NC=NOCc2nc(ccc2)CON=CNC(=O)c2nc(ccc2)C(=O)NC=NOCc2nc(ccc2)CON=CNC(=O)c2nc(ccc2)C(=O)NC=NOCc2nc(ccc2)C1.O
• Title of publication: Z-Formamidoximes in molecular folding and macrocycles.
• Authors of publication: Zhao, Weiwen; Wang, Ruiyao; Petitjean, Anne
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 7647 - 7651
• a: 11.3994 ± 0.0002 Å
• b: 17.3955 ± 0.0004 Å
• c: 25.7476 ± 0.0005 Å
• α: 90°
• β: 102.612 ± 0.001°
• γ: 90°
• Cell volume: 4982.51 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No