Information card for entry 7200239

Structure parameters

• Chemical name: Adenine - adipic acid (2:1) dimethanolate
• Formula: C18 H28 N10 O6
• Calculated formula: C18 H28 N10 O6
• SMILES: OC(=O)CCCCC(=O)O.n1cnc2[nH]cnc2c1N.n1cnc2[nH]cnc2c1N.OC.OC
• 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: 8.9781 ± 0.0005 Å
• b: 9.9334 ± 0.0005 Å
• c: 14.2815 ± 0.0007 Å
• α: 74.908 ± 0.003°
• β: 85.357 ± 0.003°
• γ: 66.786 ± 0.003°
• Cell volume: 1129.84 ± 0.11 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: 0.0757
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No