Information card for entry 7108251

Structure parameters

• Formula: C34 H20 N4 O2 S
• Calculated formula: C34 H20 N4 O2 S
• SMILES: s1nc2c(C#Cc3ccc(/C=C/c4ccc(n5c6c(c7c5cccc7)cccc6)cc4)cc3)ccc(N(=O)=O)c2n1
• Title of publication: Controlling growth of molecular crystal aggregates for efficient optical waveguides
• Authors of publication: Songhua Chen; Nan Chen; Yongli Yan; Taifeng Liu; Yanwen Yu; Yongjun Li; Huibiao Liu; Yong Sheng Zhao; Yuliang Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9011
• a: 10.064 ± 0.002 Å
• b: 8.9812 ± 0.0018 Å
• c: 28.804 ± 0.006 Å
• α: 90°
• β: 97.8 ± 0.03°
• γ: 90°
• Cell volume: 2579.4 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No