Information card for entry 7200240

Structure parameters

• Chemical name: Adenine 2,6-dihydroxybenzoate
• Formula: C12 H11 N5 O4
• Calculated formula: C12 H11 N5 O4
• SMILES: O=C([O-])c1c(O)cccc1O.[nH+]1cnc2[nH]cnc2c1N
• 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: 7.0966 ± 0.0003 Å
• b: 7.2069 ± 0.0003 Å
• c: 23.563 ± 0.0011 Å
• α: 90°
• β: 93.978 ± 0.003°
• γ: 90°
• Cell volume: 1202.21 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No