Information card for entry 4318953

Structure parameters

• Formula: C27 H37 Cu2 N7 O13
• Calculated formula: C27 H37 Cu2 N7 O13
• SMILES: [Cu]12([OH2])(OC(=O)C[N]2(CC(=O)O1)Cc1ccccc1)[n]1c2c([nH]cnc2N)[n](c1)[Cu]12([OH2])OC(=O)C[N]2(CC(=O)O1)Cc1ccccc1.O.O.O
• Title of publication: Interligand Interactions Controlling the μ-N7,N9-Metal Bonding of Adenine (AdeH) to the N-Benzyliminodiacetato(2-) Copper(II) Chelate and Promoting the N9 versus N3 Tautomeric Proton Transfer: Molecular and Crystal Structure of [Cu2(NBzIDA)2(H2O)2(μ-N7,N9-Ade(N3)H)].3H2O
• Authors of publication: Perla X. Rojas-González; Alfonso Castiñeiras; Josefa M. González-Pérez; Duane Choquesillo-Lazarte; Juan Niclós-Gutiérrez
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6190 - 6192
• a: 10.49 ± 0.002 Å
• b: 11.873 ± 0.003 Å
• c: 14.6 ± 0.003 Å
• α: 83.167 ± 0.004°
• β: 70.187 ± 0.004°
• γ: 89.228 ± 0.004°
• Cell volume: 1697.9 ± 0.6 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: 0.1529
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No