Information card for entry 7151490

Structure parameters

• Common name: 2,5-diphenylpyrimidine
• Chemical name: 2,5-diphenylpyrimidine
• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• Title of publication: New pyrimidine- and fluorene-containing oligo(arylene)s: synthesis, crystal structures, optoelectronic properties and a theoretical study Electronic supplementary information (ESI) available: experimental synthetic procedures for compounds 4, 9 and 10; HF/6?31G(d,p) and B3LYP/6?31G(d,p) calculated geometries and frontier orbitals for compounds 13E, 14E and 16E?21E. See http://www.rsc.org/suppdata/ob/b3/b305870k/
• Authors of publication: Hughes, Gregory; Wang, Changsheng; Batsanov, Andrei S.; Fern, Michael; Frank, Stephen; Bryce, Martin R.; Perepichka, Igor F.; Monkman, Andrew P.; Lyons, Benjamin P.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 17
• Pages of publication: 3069
• a: 7.444 ± 0.002 Å
• b: 5.731 ± 0.002 Å
• c: 26.932 ± 0.008 Å
• α: 90°
• β: 92.82 ± 0.01°
• γ: 90°
• Cell volume: 1147.6 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No