Information card for entry 7250015

Structure parameters

• Formula: C9 H11 N3 S
• Calculated formula: C9 H11 N3 S
• Title of publication: Exploring intermolecular interactions and energetics in crystalline substituted thieno[2,3-d]pyrimidines
• Authors of publication: Deb, Pran Kishore; Menon, Anila M.; PSR, Fathima Nida; Shruti, Ipsha; Nidal, Sara; Venugopala, Katharigatta N.; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 2070 - 2085
• a: 8.2226 ± 0.0005 Å
• b: 7.7209 ± 0.0005 Å
• c: 14.3343 ± 0.0011 Å
• α: 90°
• β: 94.293 ± 0.003°
• γ: 90°
• Cell volume: 907.47 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0467
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No