Information card for entry 7118659

Structure parameters

• Chemical name: 5-mesityl-N,N-bis(alpha-bromodipyrrinyl)amine Cu(II)
• Formula: C49 H51 Br2 Cu N5
• Calculated formula: C49 H51 Br2 Cu N5
• SMILES: Brc1ccc2C(=c3ccc4[n]3[Cu]3(n12)[n]1c(ccc1=C(c1ccc(Br)n31)c1c(cc(cc1C)C)C)N4Cc1ccccc1)c1c(cc(cc1C)C)C.CCCCCC
• Title of publication: The synthesis of Ni(II) and Al(III) 10-azacorroles through coordination-induced cyclisation involving 1,2-migration.
• Authors of publication: Omori, Hiroto; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 17
• Pages of publication: 3540 - 3543
• a: 13.4817 ± 0.0009 Å
• b: 41.726 ± 0.002 Å
• c: 31.034 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17458 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No