Information card for entry 7240579

Structure parameters

• Formula: C15 H19 N7 O2
• Calculated formula: C15 H19 N7 O2
• SMILES: n1(nnc(c1)c1nc(c2nnn(c2)CCCO)ccc1)CCCO
• Title of publication: Structural properties of the chelating agent 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD and DFT structural study
• Authors of publication: Colombo Dugoni, Greta; Baggioli, Alberto; Famulari, Antonino; Sacchetti, Alessandro; Martí-Rujas, Javier; Mariani, Mario; Macerata, Elena; Mossini, Eros; Mele, Andrea
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 33
• Pages of publication: 19629 - 19635
• a: 19.985 ± 0.003 Å
• b: 7.6989 ± 0.001 Å
• c: 21.093 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3245.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No