Information card for entry 1517494

Structure parameters

• Formula: C47.5 H40 N4.5 O13.75 Zn2
• Calculated formula: C47.5 H40 N4.5 O13.75 Zn2
• Title of publication: Effective sensing of RDX via instant and selective detection of ketone vapors
• Authors of publication: Hu, Zhichao; Tan, Kui; Lustig, William P.; Wang, Hao; Zhao, Yonggang; Zheng, Chong; Banerjee, Debasis; Emge, Thomas J.; Chabal, Yves J.; Li, Jing
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4873
• a: 13.8166 ± 0.0007 Å
• b: 21.7847 ± 0.0012 Å
• c: 20.1414 ± 0.0011 Å
• α: 90°
• β: 103.312 ± 0.001°
• γ: 90°
• Cell volume: 5899.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1238
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No