Information card for entry 1559900

Structure parameters

• Chemical name: N2,N2'-(1,3-phenylene)bis[N2-(4,6-diamino-1,3,5-triazin-2-yl) -1,3,5-triazine-2,4,6-triamine] dimethyl sulfoxide solvate
• Formula: C18 H20 N22
• Calculated formula: C18 H20 N22
• SMILES: n1c(N(c2cc(N(c3nc(nc(n3)N)N)c3nc(nc(n3)N)N)ccc2)c2nc(nc(n2)N)N)nc(nc1N)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: 21.2871 ± 0.0005 Å
• b: 21.2871 ± 0.0005 Å
• c: 32.0541 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14525 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No