Information card for entry 7243554

Structure parameters

• Formula: C4 H2 K2 N10 O5
• Calculated formula: C4 H2 K2 N10 O5
• Title of publication: Strong intermolecular interaction induced methylene-bridged asymmetric heterocyclic explosives
• Authors of publication: Wang, Yu; Ye, Jin; Yang, Na; Ma, Haixia; Zhang, Yazhou; Guo, Zhaoqi
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 43
• Pages of publication: 7635 - 7642
• a: 12.1233 ± 0.0004 Å
• b: 8.2762 ± 0.0003 Å
• c: 11.5289 ± 0.0004 Å
• α: 90°
• β: 99.076 ± 0.001°
• γ: 90°
• Cell volume: 1142.27 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0566
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No