Information card for entry 7240096

Structure parameters

• Formula: C18 H20 Br N3 S
• Calculated formula: C18 H20 Br N3 S
• Title of publication: Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis
• Authors of publication: El-Emam, Ali A.; Saveeth Kumar, Elangovan; Janani, Krishnakumar; Al-Wahaibi, Lamya H.; Blacque, Olivier; El-Awady, Mohamed I.; Al-Shaalan, Nora H.; Percino, M. Judith; Thamotharan, Subbiah
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 9840 - 9853
• a: 6.7648 ± 0.0002 Å
• b: 11.4551 ± 0.0002 Å
• c: 11.4985 ± 0.0002 Å
• α: 110.417 ± 0.002°
• β: 95.24 ± 0.002°
• γ: 93.613 ± 0.002°
• Cell volume: 827.26 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.0241
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No