Information card for entry 1504000

Structure parameters

• Formula: C42 H26 Br2 N4 Ni
• Calculated formula: C42 H26 Br2 N4 Ni
• SMILES: [Ni]123n4c5C(=C[N]3=CC(=c3n2c(=C(c2[n]1c(=C(c4cc5)c1ccccc1)c(Br)c2Br)c1ccccc1)cc3)c1ccccc1)c1ccccc1
• Title of publication: Unprecedented degradation of nickel(II) 2,3,12,13-tetrabromo-5,10,15,20-tetraarylporphyrins by the anion of E-benzaldoxime: a novel approach to nickel(II) chlorophins and bacteriophins.
• Authors of publication: Li, Ke-Lai; Guo, Can-Cheng; Chen, Qing-Yun
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2724 - 2727
• a: 9.948 ± 0.0012 Å
• b: 12.8818 ± 0.0015 Å
• c: 14.3014 ± 0.0017 Å
• α: 70.874 ± 0.002°
• β: 73.322 ± 0.002°
• γ: 80.864 ± 0.002°
• Cell volume: 1654.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No