Information card for entry 7151489

Structure parameters

• Common name: 2-phenyl-5-bromopyrimidine
• Chemical name: 2-phenyl-5-bromopyrimidine
• Formula: C10 H7 Br N2
• Calculated formula: C10 H7 Br N2
• SMILES: Brc1cnc(nc1)c1ccccc1
• 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: 6.271 ± 0.001 Å
• b: 21.359 ± 0.003 Å
• c: 6.932 ± 0.001 Å
• α: 90°
• β: 108.27 ± 0.01°
• γ: 90°
• Cell volume: 881.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No