Information card for entry 7135102

Structure parameters

• Formula: C13 H9 B F2 N2 S
• Calculated formula: C13 H9 B F2 N2 S
• Title of publication: Small is different: <i>N</i>,<i>N</i>-chelated organoboron complexes with seven-membered rings.
• Authors of publication: Tian, Liang; Cao, Yiman; Chen, Can; Ni, Zhigang; Fan, Cong; Mack, John; Dai, Peidi; Lu, Hua; Gai, Lizhi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 94
• Pages of publication: 18641 - 18644
• a: 12.1127 ± 0.0003 Å
• b: 9.1231 ± 0.0002 Å
• c: 11.7692 ± 0.0003 Å
• α: 90°
• β: 113.578 ± 0.001°
• γ: 90°
• Cell volume: 1191.98 ± 0.05 ų
• Cell temperature: 302 K
• Ambient diffraction temperature: 302 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: 0.0398
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No