Information card for entry 7251061

Structure parameters

• Formula: C18 H22 N4 O2 S
• Calculated formula: C18 H22 N4 O2 S
• Title of publication: Beyond hydrogen bonds: unveiling the structure-directing role of side-on X···π interactions in adamantane-thiourea crystals
• Authors of publication: Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Mutairi, Aamal A; El-Emam, Ali A.; Gomila, Rosa Maria; Frontera, Antonio; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• a: 6.3418 ± 0.0001 Å
• b: 11.5247 ± 0.0003 Å
• c: 12.209 ± 0.0002 Å
• α: 96.592 ± 0.002°
• β: 97.243 ± 0.002°
• γ: 104.197 ± 0.002°
• Cell volume: 848.26 ± 0.03 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No