Information card for entry 7126707

Structure parameters

• Formula: C12 H16 N6 O8
• Calculated formula: C12 H16 N6 O8
• SMILES: O=C(O)c1cc(c(C(=O)[O-])cc1)C(=O)O.[nH+]1c(nc(nc1N)N)N.O.O
• Title of publication: Tunable room temperature phosphorescence and energy transfer in ratiometric co-crystals.
• Authors of publication: Zhou, Bo; Zhao, Qihang; Tang, Longchang; Yan, Dongpeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 56
• Pages of publication: 7698 - 7701
• a: 9.3092 ± 0.0013 Å
• b: 9.8441 ± 0.0014 Å
• c: 10.1956 ± 0.0014 Å
• α: 63.563 ± 0.014°
• β: 71.551 ± 0.013°
• γ: 73.22 ± 0.012°
• Cell volume: 781.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No