Information card for entry 4031824

Structure parameters

• Formula: C45.5 H52 N17 O5.5
• Calculated formula: C45.5 H52 N17 O5.5
• SMILES: O(Cc1cc(cc(c1)COc1ccc(cc1)c1nc(nc(n1)N)N)COc1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N.Cc1ccccc1.O=CN(C)C.O=CN(C)C.O
• Title of publication: Engineering Hydrogen-Bonded Hexagonal Networks Built from Flexible 1,3,5-Trisubstituted Derivatives of Benzene.
• Authors of publication: Helzy, Fatima; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 3076 - 3086
• a: 12.6738 ± 0.0003 Å
• b: 19.3375 ± 0.0005 Å
• c: 20.0114 ± 0.0007 Å
• α: 88.963 ± 0.002°
• β: 72.912 ± 0.001°
• γ: 75.267 ± 0.001°
• Cell volume: 4525.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150.15 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: 0.0516
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No