Information card for entry 7110287

Structure parameters

• Formula: C34 H30 Br2 N4
• Calculated formula: C34 H30 Br2 N4
• SMILES: C1(=NN=C2c3c(c4c2cc(cc4)Br)ccc(c3)Br)N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Azines possessing strong push?pull donors/acceptorsElectronic supplementary information (ESI) available: characterisation data, CIF files, atomic coordinates, bond length correlations, and details of the SHG studies. See http://www.rsc.org/suppdata/cc/b4/b404129a/
• Authors of publication: Choytun, Dharinee D.; Langlois, Lisa D.; Johansson, Thomas P.; Macdonald, Charles L. B.; Leach, Gary W.; Weinberg, Noham; Clyburne, Jason A. C.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 16
• Pages of publication: 1842 - 1843
• a: 11.1477 ± 0.0007 Å
• b: 20.9731 ± 0.0013 Å
• c: 14.006 ± 0.0008 Å
• α: 90°
• β: 113.242 ± 0.002°
• γ: 90°
• Cell volume: 3008.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1996
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No