Information card for entry 7200238

Structure parameters

• Chemical name: Adenine - benzoic acid (1:2) co-crystal
• Formula: C19 H17 N5 O4
• Calculated formula: C19 H17 N5 O4
• 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: 6.9422 ± 0.0002 Å
• b: 10.1547 ± 0.0004 Å
• c: 14.1896 ± 0.0005 Å
• α: 81.003 ± 0.002°
• β: 76.327 ± 0.002°
• γ: 70.344 ± 0.002°
• Cell volume: 912.09 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No