Information card for entry 7224706

Structure parameters

• Common name: 1,2-Diazabicyclo(2.2.2)octane bis(thiourea)
• Chemical name: 1,2-Diazabicyclo(2.2.2)octane bis(thiourea)
• Formula: C8 H20 N6 S2
• Calculated formula: C8 H20 N6 S2
• Title of publication: Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion in an organic co-crystal.
• Authors of publication: Ji, Chengmin; Li, Shenhui; Deng, Feng; Liu, Sijie; Asghar, Muhammad Adnan; Sun, Zhihua; Hong, Maochun; Luo, Junhua
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 10868 - 10872
• a: 19.106 ± 0.007 Å
• b: 15.504 ± 0.007 Å
• c: 18.03 ± 0.03 Å
• α: 90°
• β: 95.648 ± 0.015°
• γ: 90°
• Cell volume: 5315 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for significantly intense reflections: 0.2683
• Weighted residual factors for all reflections included in the refinement: 0.2933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No