Information card for entry 7135092

Structure parameters

• Formula: C16 H17 N3 S
• Calculated formula: C16 H17 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: 7.8135 ± 0.0002 Å
• b: 27.8711 ± 0.0006 Å
• c: 13.276 ± 0.0003 Å
• α: 90°
• β: 90.854 ± 0.002°
• γ: 90°
• Cell volume: 2890.8 ± 0.12 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0533
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No