Information card for entry 7244998

Structure parameters

• Formula: C16 H16 N4 O10
• Calculated formula: C16 H16 N4 O10
• SMILES: C(c1c(cc(cc1)C(=O)O)N(=O)=O)Oc1cc(c(cc1N(=O)=O)N(=O)=O)[O-].C[NH2+]C
• Title of publication: Construction of highly energetic metal–organic frameworks with a nitrobenzene derivative
• Authors of publication: Zong, Zhihui; Zhou, Feiya; Chang, Qinghua; Shen, Jingyi; Wang, Shan; Liang, Lili
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 21
• Pages of publication: 3953 - 3961
• a: 11.6739 ± 0.0009 Å
• b: 16.4155 ± 0.0012 Å
• c: 9.8625 ± 0.0007 Å
• α: 90°
• β: 108.505 ± 0.002°
• γ: 90°
• Cell volume: 1792.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1125
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No