Information card for entry 7041847

Structure parameters

• Chemical name: Compound6
• Formula: C26 H19 Cl2 Cu2 N9 O8
• Calculated formula: C26 H19 Cl2 Cu2 N9 O8
• SMILES: [Cu]123[Cu]4([n]5c(ccc6ccc[n]1c56)c1[n]4ccnc1)([n]1c4[n]3c(c3[n]2ccnc3)ccc4ccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Inter-ligand electronic coupling mediated through a dimetal bridge: dependence on metal ions and ancillary ligands.
• Authors of publication: Majumdar, Moumita; Saha, Sayantani; Dutta, Indranil; Sinha, Arup; Bera, Jitendra K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 5660 - 5669
• a: 8.8107 ± 0.0005 Å
• b: 13.3646 ± 0.0008 Å
• c: 23.9099 ± 0.0015 Å
• α: 90°
• β: 97.593 ± 0.001°
• γ: 90°
• Cell volume: 2790.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No