Information card for entry 2238029

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Diphenyl-4-{3,11,14-triazatetracyclo[11.4.0.0^2,6^.0^7,12^]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-4-yl}aniline
• Chemical name: <i>N</i>,<i>N</i>-Diphenyl-4-(1<i>H</i>-pyrrolo[1,2-<i>f</i>][1,10]phenanthrolin-2-yl)aniline ethanol monosolvate
• Formula: C34 H27 N4 O
• Calculated formula: C34 H27 N4 O
• SMILES: n1cccc2c3[nH]c([c]c3c3c(nccc3)c12)c1ccc(N(c2ccccc2)c2ccccc2)cc1.OCC
• Title of publication: <i>N</i>,<i>N</i>-Diphenyl-4-(1<i>H</i>-pyrrolo[1,2-<i>f</i>][1,10]phenanthrolin-2-yl)aniline ethanol monosolvate
• Authors of publication: Luo, Jun-Shan; Zhang, Yan-Yan; Liu, Zhao-Di; Tian, Yu-Peng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o675 - o676
• a: 9.716 ± 0.004 Å
• b: 10.69 ± 0.004 Å
• c: 27.017 ± 0.01 Å
• α: 90°
• β: 92.317 ± 0.004°
• γ: 90°
• Cell volume: 2803.8 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes