Information card for entry 2023318

Structure parameters

• Common name: 1,10-Phenanthrolinium violurate violuric acid pentahydrate
• Chemical name: 1,10-Phenanthrolinium 6-hydroxy-5-(oxidoimino)-1,3-diazinane-2,4-dione–\ 6-hydroxy-5-(hydroxyimino)-1,3-diazinane-2,4-dione–water (1/1/5)
• Formula: C20 H24 N8 O13
• Calculated formula: C20 H20 N8 O13
• SMILES: c12c(ccc[nH+]2)ccc2cccnc12.C1(=O)NC(=O)C(=N[O-])C(=O)N1.C1(=O)NC(=O)C(=NO)C(=O)N1.O.O.O.O.O
• Title of publication: Crystal structure of 1,10-phenanthrolinium violurate violuric acid pentahydrate
• Authors of publication: Seidel, Rüdiger W.; Kolev, Tsonko M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 12
• a: 8.247 ± 0.003 Å
• b: 12.0714 ± 0.0016 Å
• c: 25.771 ± 0.004 Å
• α: 90°
• β: 98.572 ± 0.016°
• γ: 90°
• Cell volume: 2536.9 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.146
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No