Information card for entry 4110650

Structure parameters

• Formula: C33 H35 N5 O11
• Calculated formula: C33 H35 N5 O11
• SMILES: [nH+]1c(ccc(c1)Oc1c(cc(cc1)Nc1nc[nH+]c2c1cc(cc2)/C=C/CNC(=O)COC)C)C.C(=O)([O-])CC(=O)[O-].C(=O)(O)CC(=O)O
• Title of publication: Solid-State Acid-Base Interactions in Complexes of Heterocyclic Bases with Dicarboxylic Acids: Crystallography, Hydrogen Bond Analysis, and 15N NMR Spectroscopy
• Authors of publication: Z. Jane Li; Yuriy Abramov; Jon Bordner; Jason Leonard; Ales Medek; Andrew V. Trask
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8199 - 8210
• a: 12.0468 ± 0.0018 Å
• b: 29.239 ± 0.004 Å
• c: 9.9229 ± 0.0016 Å
• α: 90°
• β: 114.241 ± 0.005°
• γ: 90°
• Cell volume: 3187 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No