Information card for entry 1571963

Structure parameters

• Formula: C6 H10 N8 O5
• Calculated formula: C6 H10 N8 O5
• SMILES: O=C1N=C2N3C(=NC(=O)NC3=NC([O-])=N2)N1.O.O.[NH4+]
• Title of publication: A highly birefringent metal-free crystal assembled by cooperative non-covalent interactions.
• Authors of publication: Li, Yanqiang; Zhou, Yang; Ahmed, Belal; Xu, Qianting; Huang, Weiqi; Song, Yipeng; Song, Xianyu; Chen, Bin; Luo, Junhua; Zhao, Sangen
• Journal of publication: Materials horizons
• Year of publication: 2024
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4393 - 4399
• a: 9.2242 ± 0.0002 Å
• b: 34.8178 ± 0.0007 Å
• c: 6.4291 ± 0.0001 Å
• α: 90°
• β: 92.597 ± 0.002°
• γ: 90°
• Cell volume: 2062.69 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200.15 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: 0.0312
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0939
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No