Information card for entry 4504379

Structure parameters

• Formula: C19 H20 N4 O2
• Calculated formula: C19 H20 N4 O2
• SMILES: CCOc1nc(nc(n1)N(c1ccccc1)c1ccccc1)OCC
• Title of publication: Supramolecular Assemblies Generated from Both Lone-Pair···π and C−H···π Binding Interactions
• Authors of publication: Lu, Zhengliang; Gamez, Patrick; Mutikainen, Ilpo; Turpeinen, Urho; Reedijk, Jan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1669
• a: 16.588 ± 0.003 Å
• b: 13.599 ± 0.003 Å
• c: 7.735 ± 0.002 Å
• α: 90°
• β: 107.72 ± 0.03°
• γ: 90°
• Cell volume: 1662.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No