Information card for entry 7200246

Structure parameters

• Formula: C14 H11 N3
• Calculated formula: C14 H11 N3
• SMILES: n1c(N)ncc(c1)c1cccc2ccccc12
• Title of publication: Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation
• Authors of publication: Stoll, Ion; Brodbeck, Ralf; Neumann, Beate; Stammler, Hans-Georg; Mattay, Jochen
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 306
• a: 7.7717 ± 0.0004 Å
• b: 11.544 ± 0.0007 Å
• c: 13.2696 ± 0.0009 Å
• α: 71.552 ± 0.003°
• β: 89.896 ± 0.004°
• γ: 87.983 ± 0.004°
• Cell volume: 1128.57 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No