Information card for entry 7050307

Structure parameters

• Formula: C52 H64 N16 O4
• Calculated formula: C52 H60 N16 O4
• SMILES: C1(=O)N2CN3CN4C2(c2ccccc2)C2(N1CN(CN2C4=O)CCN(CCN)CCN1CN2C4(C5(N(C2=O)CN(CN5C(=O)N4C1)CCN(CCN)CC3)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Facile synthesis of novel macrocyclic polyamines derived from diphenylglycolurilElectronic supplementary information (ESI) available: ESI mass spectra of 5a, 6, alone and with added Ni(CH3COO)2, and 7. See http://www.rsc.org/suppdata/nj/b4/b400123k/
• Authors of publication: Liu, Simin; Wu, Xiaojun; Zhang, Shiwei; Yao, Junhua; Liang, Feng; Wu, Chengtai
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 562
• a: 20.736 ± 0.004 Å
• b: 15.807 ± 0.003 Å
• c: 16.385 ± 0.003 Å
• α: 90°
• β: 116.93 ± 0.03°
• γ: 90°
• Cell volume: 4788 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No