Information card for entry 1516842

Structure parameters

• Formula: C90 H72 Cl6 Cu3 N18 O13.5
• Calculated formula: C90 H72 Cl6 Cu3 N18 O13.5
• SMILES: [Cu]123(Cl)[O]=C(NCc4[n]3c3c([nH]4)cccc3)c3c(cccc3)c3ccccc3C3=[O][Cu]4(Cl)([O]=C(NCc5[n]4c4c([nH]5)cccc4)c4c(cccc4)c4ccccc4C4=[O][Cu]5(Cl)([O]=C(NCc6[n]5c5c([nH]6)cccc5)c5c(cccc5)c5ccccc5C(=[O]1)NCc1[n]2c2ccccc2[nH]1)[n]1c([nH]c2ccccc12)CN4)[n]1c([nH]c2ccccc12)CN3.[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O
• Title of publication: Morphology dependant oxidation of aromatic alcohols by new symmetrical copper(II) metallatriangles formed by self-assembly of a shared bis-benzimidazolyl diamide ligand
• Authors of publication: Kuldeep Mahiya; Pavan Mathur
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 36 - 44
• a: 27.3168 ± 0.0008 Å
• b: 27.3168 ± 0.0008 Å
• c: 49.6611 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32092.7 ± 1.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No