Information card for entry 2017103

Structure parameters

• Common name: adeninium hemioxalate chloride
• Chemical name: adeninium hemioxalate chloride
• Formula: C12 H14 Cl2 N10 O4
• Calculated formula: C12 H14 Cl2 N10 O4
• SMILES: c1[nH+]c(c2c(n1)[nH+]c[nH]2)N.[O-]C(=O)C(=O)[O-].[Cl-].c1[nH+]c(c2c(n1)[nH+]c[nH]2)N.[Cl-]
• Title of publication: Supramolecular hydrogen-bonded networks in adeninediium hemioxalate chloride and adeninium semioxalate hemi(oxalic acid) monohydrate
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan; Varghese, Babu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o202 - o206
• a: 4.3758 ± 0.0004 Å
• b: 17.1354 ± 0.0015 Å
• c: 11.1188 ± 0.001 Å
• α: 90°
• β: 96.558 ± 0.002°
• γ: 90°
• Cell volume: 828.24 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes