Information card for entry 7247430

Structure parameters

• Chemical name: 2-(2-(pyren-1-yl)phenyl)benzo[d]thiazole
• Formula: C29 H17 N S
• Calculated formula: C29 H17 N S
• SMILES: s1c(nc2c1cccc2)c1c(c2c3c4c(cc2)ccc2c4c(cc3)ccc2)cccc1
• Title of publication: Constructing a pyrene-based dimer in a crystal by adjusting the steric hindrance over the pyrene plane
• Authors of publication: Xia, Zhou-An; Zhang, Xiangyu; Xi, Chang; Bai, Qing; Liu, Haichao; Zhang, Shi-Tong; Yang, Bing
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 41
• Pages of publication: 5802 - 5809
• a: 13.152 ± 0.0005 Å
• b: 14.0836 ± 0.0005 Å
• c: 12.0152 ± 0.0005 Å
• α: 90°
• β: 115.009 ± 0.001°
• γ: 90°
• Cell volume: 2016.88 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0596
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No