Information card for entry 4504753

Structure parameters

• Formula: C13 H14 N4 O7
• Calculated formula: C13 H14 N4 O7
• SMILES: O=C(O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1.[O-]C1=C([O-])C(=O)C1=O.O
• Title of publication: Supramolecular Structures from Three New Molecular Building Blocks Based on the Protonation/Deprotonation of 3,3-Bis(2-imidazolyl)propionic Acid (HBIP): [H3BIP](C4O4)·H2O, [Cu(HBIP)2](HC4O4)2, and [Cu(BIP)2]·2H2O
• Authors of publication: Akhriff, Youness; Server-Carrió, Juan; García-Lozano, Julia; Folgado, José Vicente; Sancho, Amparo; Escrivà, Emilio; Vitoria, Pablo; Soto, Lucía
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1124
• a: 8.04 ± 0.001 Å
• b: 15.799 ± 0.002 Å
• c: 12.103 ± 0.001 Å
• α: 90°
• β: 105.44 ± 0.01°
• γ: 90°
• Cell volume: 1481.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No