Information card for entry 2016032

Structure parameters

• Common name: Adeninium phenylacetate phenylacetic acid hydrate
• Chemical name: adeninium phenylacetate phenylacetic acid monohydrate
• Formula: C21 H23 N5 O5
• Calculated formula: C21 H23 N5 O5
• SMILES: c1[nH]c(c2c(n1)[nH+]cn2)N.C(=O)(Cc1ccccc1)[O-].C(=O)(Cc1ccccc1)O.O
• Title of publication: Supramolecular hydrogen-bonded networks in adeninium phenylacetate phenylacetic acid monohydrate and adeninium 3-carboxypropionate monohydrate
• Authors of publication: Balasubramanian Sridhar; Krishnan Ravikumar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o415 - o418
• a: 4.7805 ± 0.001 Å
• b: 10.303 ± 0.002 Å
• c: 21.678 ± 0.005 Å
• α: 88.886 ± 0.004°
• β: 87.595 ± 0.003°
• γ: 83.239 ± 0.004°
• Cell volume: 1059.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0636
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes