Information card for entry 7200241

Structure parameters

• Chemical name: Adenine 2,6-dihydroxybenzoate hydrate
• Formula: C12 H13 N5 O5
• Calculated formula: C12 H13 N5 O5
• SMILES: O=C([O-])c1c(O)cccc1O.O.[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: 6.9541 ± 0.0002 Å
• b: 15.216 ± 0.0006 Å
• c: 7.0195 ± 0.0003 Å
• α: 90°
• β: 118.59°
• γ: 90°
• Cell volume: 652.19 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No