Information card for entry 2242918

Structure parameters

• Chemical name: Tris(2,6-diaminopyridinium) bis(oxalato)dioxidovanadate(V) 2.5-hydrate
• Formula: C19 H29 N9 O12.5 V
• Calculated formula: C19 H29 N9 O12.5 V
• SMILES: [V]12(=O)(=O)(OC(=O)C(=O)O1)OC(=O)C(=O)O2.O.O.O.Nc1[nH+]c(N)ccc1.Nc1[nH+]c(N)ccc1.Nc1[nH+]c(N)ccc1
• Title of publication: Synthesis and structural study of tris(2,6-diaminopyridinium) bis(oxalato)dioxidovanadate(V) 2.5-hydrate
• Authors of publication: Sehimi, Hiba; Akitsu, Takashiro; Zid, Mohamed Faouzi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 680 - 684
• a: 38.972 ± 0.002 Å
• b: 7.5746 ± 0.0004 Å
• c: 20.8208 ± 0.0012 Å
• α: 90°
• β: 116.551 ± 0.002°
• γ: 90°
• Cell volume: 5498 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes