Information card for entry 7151491

Structure parameters

• Common name: 2,7-bis(5-bromo-2-pyrimidyl)-9,9-dihexylfluorene
• Chemical name: 2,7-bis(5-bromo-2-pyrimidyl)-9,9-dihexylfluorene
• Formula: C33 H36 Br2 N4
• Calculated formula: C33 H36 Br2 N4
• SMILES: Brc1cnc(nc1)c1cc2c(cc1)c1c(cc(cc1)c1ncc(Br)cn1)C2(CCCCCC)CCCCCC
• 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: 10.244 ± 0.003 Å
• b: 10.979 ± 0.003 Å
• c: 13.52 ± 0.003 Å
• α: 93.37 ± 0.01°
• β: 93.99 ± 0.01°
• γ: 95.14 ± 0.01°
• Cell volume: 1507.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2573
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No