Information card for entry 7200243

Structure parameters

• Chemical name: [Adenine hydroxide] [3,5-dihydroxybenzoic acid hydrate]
• Formula: C12 H15 N5 O6
• Calculated formula: C12 H15 N5 O6
• SMILES: O=C([O-])c1cc(O)cc(O)c1.[nH+]1cnc2[nH]cnc2c1N.O.O
• Title of publication: Supramolecular structures of six adenine-carboxylic acid complexes
• Authors of publication: Byres, Maureen; Cox, Philip J.; Kay, Graeme; Nixon, Elaine
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 135
• a: 11.6347 ± 0.0005 Å
• b: 14.9993 ± 0.0008 Å
• c: 7.9794 ± 0.0004 Å
• α: 90°
• β: 91.496 ± 0.003°
• γ: 90°
• Cell volume: 1392.03 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No