Information card for entry 4511427

Structure parameters

• Formula: C12 H10 N12 O14
• Calculated formula: C12 H10 N12 O14
• SMILES: N1(N(=O)=O)C2N(N(=O)=O)C3N(N(=O)=O)C4N(N(=O)=O)C2N(N(=O)=O)C4N(N(=O)=O)C13.O=C1C=CC(=O)C=C1
• 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: 13.178 ± 0.01 Å
• b: 12.026 ± 0.009 Å
• c: 13.179 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2089 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No