Information card for entry 7244107

Structure parameters

• Formula: C34 H24 B N S3
• Calculated formula: C34 H24 B N S3
• SMILES: s1c2c3c(NB(c2cc1C#Cc1ccc(SC)cc1)c1ccccc1)cc(cc3)C#Cc1ccc(SC)cc1
• Title of publication: Substitution pattern controlled charge transport in BN-embedded aromatics-based single molecule junctions.
• Authors of publication: Wang, Rui; Song, Kai; Wei, Caiyun; Hong, Wenjing; Zang, Yaping; Qu, Dahui; Li, Hongxiang
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 4
• Pages of publication: 2227 - 2233
• a: 10.1902 ± 0.0003 Å
• b: 10.2138 ± 0.0003 Å
• c: 28.5888 ± 0.0008 Å
• α: 88.437 ± 0.002°
• β: 86.185 ± 0.002°
• γ: 69.035 ± 0.002°
• Cell volume: 2772.38 ± 0.14 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 192.99 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No