Information card for entry 2203849

Structure parameters

• Chemical name: 2,7,12-Tris-(4-bromo-butoxy)-3,8,13-trimethoxy- 10,15-dihydro-5H-tribenzo[a,d,g]cyclononene
• Formula: C36 H45 Br3 O6
• Calculated formula: C36 H45 Br3 O6
• SMILES: BrCCCCOc1cc2Cc3cc(OC)c(cc3Cc3c(Cc2cc1OC)cc(OCCCCBr)c(c3)OC)OCCCCBr
• Title of publication: 2,7,12-Tris(4-bromobutoxy)-3,8,13-trimethoxy-10,15-dihydro-5<i>H</i>-tribenzo[<i>a</i>,<i>d</i>,<i>g</i>]cyclononene
• Authors of publication: Hu, Qing-Ping; Ma, Ming-Liang; Zheng, Xiu-Fang; John, Reiner; Su, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1178 - o1179
• a: 9.328 ± 0.003 Å
• b: 13.393 ± 0.003 Å
• c: 15.694 ± 0.004 Å
• α: 76.951 ± 0.004°
• β: 75.162 ± 0.004°
• γ: 72.894 ± 0.004°
• Cell volume: 1787.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1194
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes