Information card for entry 8106973

Structure parameters

• Formula: C6 H5 N11 O6
• Calculated formula: C6 H5 N11 O6
• Title of publication: Crystal structure of (E)-4,4′-(diazene-1,2-diyl)bis(1-nitro-1H-1,2,4-triazol-5(4H)-one)—acetonitrile (1:1), C6H5N11O6
• Authors of publication: Zhu, Jiaping; Jin, Shaohua; Yu, Yuehai; Chen, Shusen; Shu, Qinghai
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 677 - 678
• a: 13.463 ± 0.005 Å
• b: 6.526 ± 0.002 Å
• c: 14.068 ± 0.005 Å
• α: 90°
• β: 95.961 ± 0.005°
• γ: 90°
• Cell volume: 1229.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No