Information card for entry 4504754

Structure parameters

• Formula: C26 H22 Cu N8 O12
• Calculated formula: C26 H22 Cu N8 O12
• SMILES: c12[n]([Cu]345([n]6c(C2CC(=[O]4)O)[nH]cc6)[n]2c(C(CC(=[O]5)O)c4[n]3cc[nH]4)[nH]cc2)cc[nH]1.O=C1C(O)=C([O-])C1=O.O=C1C(O)=C([O-])C1=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: 7.588 ± 0.001 Å
• b: 9.085 ± 0.001 Å
• c: 11.739 ± 0.001 Å
• α: 68.41 ± 0.01°
• β: 71.15 ± 0.01°
• γ: 75.84 ± 0.01°
• Cell volume: 704.81 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No