Information card for entry 7210799

Structure parameters

• Formula: C72 H68 Cd2 Cl2 Cu4 N14 O18
• Calculated formula: C72 H64 Cd2 Cl2 Cu4 N14 O18
• SMILES: C1#[N][Cd]23([O]4[Cu]56[N](CCC[N]6=Cc6c4cccc6)=Cc4ccccc4[O]25)([O]2c4ccccc4C=[N]4CCC[N]5=Cc6c(cccc6)[O]3[Cu]245)N=C=NC#[N][Cd]23(N=C=N1)([O]1c4ccccc4C=[N]4CCC[N]5=Cc6ccccc6[O]2[Cu]145)[O]1c2ccccc2C=[N]2CCC[N]4=Cc5ccccc5[O]3[Cu]124.Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Structural diversity in the complexes based on a hetero-trimetallic Cu2Cd node and dicyanamide spacer: a hexanuclear cluster, a 1D stair polymer and a 1D zigzag chain as supramolecular isomers, and a 3D network
• Authors of publication: Das, Lakshmi Kanta; Ghosh, Ashutosh
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9444
• a: 12.5726 ± 0.0019 Å
• b: 13.341 ± 0.002 Å
• c: 13.473 ± 0.004 Å
• α: 102.989 ± 0.002°
• β: 109.678 ± 0.002°
• γ: 108.726 ± 0.002°
• Cell volume: 1869.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No