Information card for entry 7051800

Structure parameters

• Formula: C46 H50 N6 O4
• Calculated formula: C46 H50 N6 O4
• SMILES: c12cccc(COc3c(cccc3)CNCCNCc3c(OCc4cccc(COc5c(cccc5)CNCCNCc5c(OC2)cccc5)n4)cccc3)n1
• Title of publication: A new 34-membered N6O4-donor macrocycle: synthetic, X-ray and solvent extraction studies
• Authors of publication: Wenzel, Marco; Gloe, Kerstin; Gloe, Karsten; Bernhard, Gert; Clegg, Jack K.; Ji, Xue-Kui; Lindoy, Leonard F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 132
• a: 14.251 ± 0.006 Å
• b: 4.8945 ± 0.0019 Å
• c: 28.846 ± 0.011 Å
• α: 90°
• β: 99.64 ± 0.02°
• γ: 90°
• Cell volume: 1983.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.223
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No