Information card for entry 1501600

Structure parameters

• Formula: C136 H216 N30 O43 S4
• Calculated formula: C80 H104 N30 O15 S4
• SMILES: O1CCOCC1.O1CCOCC1.Nc1nc(nc(n1)N)c1ccc(cc1)OCC(COc1ccc(cc1)c1nc(N)nc(n1)N)(COc1ccc(cc1)c1nc(N)nc(n1)N)COCC(COc1ccc(cc1)c1nc(N)nc(n1)N)(COc1ccc(cc1)c1nc(N)nc(n1)N)COc1ccc(cc1)c1nc(N)nc(n1)N.CS(=O)C.CS(=O)C.CS(=O)C.CS(=O)C
• Title of publication: Molecular Tectonics. Dendritic Construction of Porous Hydrogen-Bonded Networks
• Authors of publication: Laliberté, Dominic; Maris, Thierry; Sirois, Ariane; Wuest, James D.
• Journal of publication: Organic Letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 25
• Pages of publication: 4787 - 4790
• a: 19.758 ± 0.0012 Å
• b: 10.8646 ± 0.0007 Å
• c: 36.649 ± 0.002 Å
• α: 90°
• β: 90.759 ± 0.003°
• γ: 90°
• Cell volume: 7866.5 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No