Information card for entry 7135093

Structure parameters

• Formula: C39 H22 B Cl2 F10 N3 S
• Calculated formula: C38 H20 B F10 N3 S
• Title of publication: Highly emissive boron-α-thioimidinates: substituent control of photophysics and charge transport properties.
• Authors of publication: Murali, Anna Chandrasekar; Raj, Ankit; Veerapathiran, Sabari; Senanayak, Satyaprasad P.; Venkatasubbaiah, Krishnan; Chandrasekhar, Vadapalli
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 93
• Pages of publication: 18396 - 18399
• a: 12.0186 ± 0.0002 Å
• b: 12.5059 ± 0.0002 Å
• c: 13.7414 ± 0.0002 Å
• α: 95.301 ± 0.001°
• β: 106.618 ± 0.002°
• γ: 113.936 ± 0.002°
• Cell volume: 1756.94 ± 0.06 ų
• Cell temperature: 100.06 ± 0.1 K
• Ambient diffraction temperature: 100.06 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No