Information card for entry 7151058

Structure parameters

• Formula: C69 H100 N22 O6
• Calculated formula: C69 H100 N22 O6
• SMILES: n1c(nc2NCc3cc(CNc4nc(nc(NCc5cc(CNc6nc(nc(n6)N(CC)CC)NCc6cc(ccc6)CNc1n2)ccc5)n4)N(CC)CC)ccc3)N(CC)CC.N1C(=O)NC(=O)C(C1=O)(CCCC)CCCC.O=C1NC(=O)C(C(=O)N1)(CCCC)CCCC
• Title of publication: Synthesis of cyclic bis- and trismelamine derivatives and their complexation properties with barbiturates.
• Authors of publication: Kondo, Shin-Ichi; Hayashi, Tomohiro; Sakuno, Yuichi; Takezawa, Yoko; Yokoyama, Takashi; Unno, Masafumi; Yano, Yumihiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 907 - 916
• a: 14.995 ± 0.002 Å
• b: 15.949 ± 0.002 Å
• c: 17.6433 ± 0.0004 Å
• α: 68.348 ± 0.01°
• β: 71.33 ± 0.01°
• γ: 88.86 ± 0.01°
• Cell volume: 3692.2 ± 0.8 ų
• Cell temperature: 113.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No