Information card for entry 2212211

Structure parameters

• Chemical name: 1,10-Phenanthrolinium 2,4,5-tricarboxybenzoate
• Formula: C22 H14 N2 O8
• Calculated formula: C22 H14 N2 O8
• SMILES: c1ccc2c(c3c(ccc[nH+]3)cc2)n1.c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)[O-])C(=O)O
• Title of publication: 1,10-Phenanthrolinium 2,4,5-tricarboxybenzoate
• Authors of publication: Ping Li; Xiao-Yong Tang; Rong-Hua Zeng; Shan-Tang Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o448 - o449
• a: 9.4309 ± 0.0018 Å
• b: 9.6032 ± 0.0019 Å
• c: 11.71 ± 0.002 Å
• α: 69.963 ± 0.002°
• β: 83.866 ± 0.002°
• γ: 69.171 ± 0.002°
• Cell volume: 931.1 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes