Information card for entry 7002876

Structure parameters

• Formula: C32 H50 Cd2 N24 O18
• Calculated formula: C32 H50 Cd2 N24 O18
• SMILES: [Cd]1(n2nnc3c2C(=O)N(C)C(=O)N3C)([n]2c3[n](ccc2)[Cd](n2nnc4N(C)C(=O)N(C)C(=O)c24)([n]2c3[n]1ccc2)(n1nc2C(=O)N(C(=O)N(C)c2n1)C)([OH2])[OH2])(n1nc2c(n1)N(C)C(=O)N(C)C2=O)([OH2])[OH2].O.O.O.O.O.O
• Title of publication: Versatile binding behaviour of 4,6-dimethyl-1,2,3-triazolo[4,5-d]-pyrimidin-5,7-dionato in the presence of bipyrimidine. Supramolecular H-bond architectures
• Authors of publication: Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.; Rodríguez-Diéguez, Antonio
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 46
• Pages of publication: 10311 - 10317
• a: 10.5968 ± 0.0005 Å
• b: 10.7757 ± 0.0005 Å
• c: 11.7018 ± 0.0006 Å
• α: 90.286 ± 0.001°
• β: 105.216 ± 0.001°
• γ: 114.417 ± 0.001°
• Cell volume: 1164.21 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No