Information card for entry 7236222

Structure parameters

• Common name: 3s
• Formula: C30 H29 Cl2 N7 O3 S3
• Calculated formula: C30 H29 Cl2 N7 O3 S3
• Title of publication: An efficient ultrasonic-mediated one-pot synthesis of 2,3,6,7,9-pentaazabicyclo[3.3.1]nonanes via a N,N-dimethylformamide dimethylacetal catalyzed Mannich-like reaction
• Authors of publication: Behbehani, Haider; Ibrahim, Hamada Mohamed
• Journal of publication: RSC Advances
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 58
• Pages of publication: 52700
• a: 25.9316 ± 0.0014 Å
• b: 10.1997 ± 0.0006 Å
• c: 25.1998 ± 0.0018 Å
• α: 90°
• β: 104.459 ± 0.007°
• γ: 90°
• Cell volume: 6454.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0618
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No