Information card for entry 1559903

Structure parameters

• Chemical name: N2,N2',N2''-(benzene-1,3,5-triyl)tris[N2-(4,6-diamino-1,3,5-triazin-2-yl) -1,3,5-triazine-2,4,6-triamine] unknown solvate
• Formula: C24 H27 N33
• Calculated formula: C24 H27 N33
• SMILES: N(c1cc(N(c2nc(nc(n2)N)N)c2nc(nc(n2)N)N)cc(N(c2nc(nc(n2)N)N)c2nc(nc(n2)N)N)c1)(c1nc(nc(n1)N)N)c1nc(nc(n1)N)N
• Title of publication: Modular Construction of Porous Hydrogen-Bonded Molecular Materials from Melams
• Authors of publication: Khadivjam, Tinasadat; Che-Quang, Huy; Maris, Thierry; Ajoyan, Zvart; Howarth, Ashlee J.; Wuest, James D.
• Journal of publication: Chemistry-A European Journal
• Year of publication: 2020
• Journal volume: 26
• Journal issue: 31
• Pages of publication: 7026 - 7040
• a: 29.648 ± 0.003 Å
• b: 34.503 ± 0.003 Å
• c: 17.411 ± 0.0015 Å
• α: 90°
• β: 107.839 ± 0.004°
• γ: 90°
• Cell volume: 16954 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.1043
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.3721
• Weighted residual factors for all reflections included in the refinement: 0.3901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No