Information card for entry 4031361

Structure parameters

• Formula: C38 H30 Cl2 N4 O2 S
• Calculated formula: C38 H30 Cl2 N4 O2 S
• SMILES: n1c(nc(cc1C#Cc1ccc2n(c3ccccc3c2c1)CC)C#Cc1ccc2n(c3ccccc3c2c1)CC)S(=O)(=O)C.C(Cl)Cl
• Title of publication: Series of Carbazole-Pyrimidine Conjugates: Syntheses and Electronic, Photophysical, and Electrochemical Properties.
• Authors of publication: Kato, Shin-Ichiro; Yamada, Yuji; Hiyoshi, Hidetaka; Umezu, Kazuto; Nakamura, Yosuke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 18
• Pages of publication: 9076 - 9090
• a: 10.8505 ± 0.0008 Å
• b: 23.1924 ± 0.0011 Å
• c: 13.1895 ± 0.0009 Å
• α: 90 ± 0.0007°
• β: 100.181 ± 0.0007°
• γ: 90 ± 0.0007°
• Cell volume: 3266.9 ± 0.4 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• 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: 0.0816
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No