Information card for entry 4025469

Structure parameters

• Formula: C30 H44 N12 O2 S2
• Calculated formula: C30 H44 N12 O2 S2
• SMILES: c1cc2cc(CNc3nc(nc(NCc4cccc(CNc5nc(nc(NC2)n5)N(C)C)c4)n3)N(C)C)c1.O=S(C)C.O=S(C)C
• Title of publication: Synthesis, Structure, and Functionalization of Homo Heterocalix[2]arene[2]triazines: Versatile Conformation and Cavity Structures Regulated by the Bridging Elements
• Authors of publication: Yin Chen; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3786 - 3796
• a: 23.065 ± 0.005 Å
• b: 8.4644 ± 0.0017 Å
• c: 17.376 ± 0.004 Å
• α: 90°
• β: 98.53 ± 0.03°
• γ: 90°
• Cell volume: 3354.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1103
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No