Information card for entry 1516841

Structure parameters

• Formula: C30 H32 Cl2 N6 O5
• Calculated formula: C30 H32 Cl2 N6 O5
• SMILES: O.O.O.O=C(c1ccccc1c1ccccc1C(=O)NCc1[nH]c2ccccc2[nH+]1)NCc1[nH]c2ccccc2[nH+]1.[Cl-].[Cl-]
• 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: 11.884 ± 0.0007 Å
• b: 19.7413 ± 0.0007 Å
• c: 14.4839 ± 0.0008 Å
• α: 90°
• β: 112.994 ± 0.006°
• γ: 90°
• Cell volume: 3128 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No