Information card for entry 4325714

Structure parameters

• Formula: C38 H42 N6 O2
• Calculated formula: C38 H42 N6 O2
• SMILES: C1=NCCN(CCN=Cc2cc(ccc2)C=NCCN(CCN=Cc2cc1ccc2)Cc1c(O)cccc1)Cc1c(O)cccc1
• Title of publication: Ligand Influence over the Formation of Dinuclear [2+2] versus Trinuclear [3+3] CuI Schiff Base Macrocyclic Complexes
• Authors of publication: Arnau Arbuse; Sukanta Mandal; Somnath Maji; Ma Angeles Martínez; Xavier Fontrodona; Diana Utz; Frank W. Heinemann; Sandra Kisslinger; Siegfried Schindler; Xavier Sala; Antoni Llobet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6878 - 6889
• a: 13.357 ± 0.005 Å
• b: 35.402 ± 0.013 Å
• c: 14.629 ± 0.006 Å
• α: 90°
• β: 101.776 ± 0.007°
• γ: 90°
• Cell volume: 6772 ± 5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No