Information card for entry 2229594

Structure parameters

• Chemical name: 2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}- <i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine
• Formula: C60 H68 N6
• Calculated formula: C60 H68 N6
• SMILES: CCCN(c1cc(C=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)c(cc1C=C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)N(c1ccccc1)CCC)c1ccccc1
• Title of publication: 2,5-Bis{2,2-bis[4-(dimethylamino)phenyl]ethenyl}-<i>N</i>,<i>N</i>'-diphenyl-<i>N</i>,<i>N</i>'-dipropylbenzene-1,4-diamine
• Authors of publication: Schmitt, Volker; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o876
• a: 20.485 ± 0.009 Å
• b: 12.0782 ± 0.0016 Å
• c: 21.108 ± 0.009 Å
• α: 90°
• β: 107.6 ± 0.02°
• γ: 90°
• Cell volume: 4978 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes