Information card for entry 4031825

Structure parameters

• Formula: C39 H39 N15 O3
• Calculated formula: C39 H39 N15 O3
• SMILES: c1(c(c(c(c(c1C)COc1ccc(cc1)c1nc(nc(n1)N)N)C)COc1ccc(cc1)c1nc(nc(n1)N)N)C)COc1ccc(cc1)c1nc(nc(n1)N)N
• 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: 28.7618 ± 0.0017 Å
• b: 11.6367 ± 0.0007 Å
• c: 35.138 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11760.4 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No