Information card for entry 7061534

Structure parameters

• Formula: C27 H18 Cd N4 O7
• Calculated formula: C27 H18 Cd N4 O7
• SMILES: [Cd]123(ON(=[O]1)=O)(ON(=[O]2)=O)([OH]C)n1c2ccccc2c2cccc4c2c1c1n3c2c(c3c1c4ccc3)cccc2
• Title of publication: Tetrabenzo[b,de,gh,j][1,10]phenanthroline: a nitrogen-doped nanographene as a selective metal cation and proton fluorophore
• Authors of publication: Xu, Xiao; Xia, Ting; Chen, Xu-Lang; Hao, Xiang; Liang, Tongling; Li, Huan-Rong; Gong, Han-Yuan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11835 - 11839
• a: 8.5338 ± 0.0003 Å
• b: 11.7951 ± 0.0004 Å
• c: 12.6718 ± 0.0004 Å
• α: 72.454 ± 0.003°
• β: 71.768 ± 0.003°
• γ: 86.42 ± 0.003°
• Cell volume: 1154.39 ± 0.07 ų
• Cell temperature: 170 ± 0.12 K
• Ambient diffraction temperature: 170 ± 0.12 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No