Information card for entry 2242277

Structure parameters

• Chemical name: Tetrabutylammonium bromide‒1,1'-(1,2-phenylene)bis(3-<i>m</i>-tolylurea) (1/1)
• Formula: C38 H58 Br N5 O2
• Calculated formula: C38 H58 Br N5 O2
• SMILES: [Br-].O=C(Nc1c(NC(=O)Nc2cc(ccc2)C)cccc1)Nc1cc(ccc1)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Crystal structures of the 2:2 complex of 1,1'-(1,2-phenylene)bis(3-<i>m</i>-tolylurea) and tetrabutylammonium chloride or bromide
• Authors of publication: Huang, Chao; Wang, Ruyu; Shu, Xi; Fan, Yu; Qi, Yue; Li, Shoujian; Xia, Chuanqin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1316 - 1319
• a: 10.5879 ± 0.0002 Å
• b: 20.3165 ± 0.0005 Å
• c: 18.0828 ± 0.0003 Å
• α: 90°
• β: 91.0672 ± 0.0017°
• γ: 90°
• Cell volume: 3889.1 ± 0.14 ų
• Cell temperature: 293.57 ± 0.1 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 5
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0325
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes