Information card for entry 4511428

Structure parameters

• Formula: C16 H12 N12 O14
• Calculated formula: C16 H12 N12 O14
• SMILES: O=N(=O)N1C2N(N(=O)=O)C3N(N(=O)=O)C4N(N(=O)=O)C2N(N(=O)=O)C4N(N(=O)=O)C13.O=C1c2c(C(=O)C=C1)cccc2
• Title of publication: Evident Hydrogen Bonded Chains Building CL-20-Based Cocrystals
• Authors of publication: Zhang, Chaoyang; Yang, Zongwei; Zhou, Xiaoqing; Zhang, Chenghua; Ma, Yu; Xu, Jinjiang; Zhang, Qi; Nie, Fude; Li, Hongzhen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3923
• a: 13.405 ± 0.002 Å
• b: 7.9724 ± 0.0014 Å
• c: 20.951 ± 0.004 Å
• α: 90°
• β: 94.158 ± 0.004°
• γ: 90°
• Cell volume: 2233.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No