Information card for entry 8106918

Structure parameters

• Formula: C6 H6.66 N12 O12.33
• Calculated formula: C6 H6.6666 N12 O12.3333
• Title of publication: Crystal structure of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5·5·0·05·9·03·11]dodecane 1/3 hydrate, C6H8N12O13
• Authors of publication: Yu, Yuehai; Jin, Shaohua; Zhu, Jiaping; Li, Lijie; Chen, Shusen; Shu, Qinghai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 491 - 492
• a: 9.5358 ± 0.0012 Å
• b: 13.2415 ± 0.0016 Å
• c: 23.621 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2982.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No