Information card for entry 7155328

Structure parameters

• Chemical name: [2^3^-<i>tert</i>-Butyl-8,12,13,17-tetraethyl-7,18-dimethyl-21-oxyazuliporphyrinato]copper(ii) chloroform solvate
• Formula: C41 H44 Cl3 Cu N3 O
• Calculated formula: C41 H44 Cl3 Cu N3 O
• SMILES: O1[Cu]23[n]4c5=Cc6c7c(ccc(cc7)C(C)(C)C)c(c16)C=c1[n]3c(C=c3n2c(=Cc4c(c5C)CC)c(c3CC)CC)c(CC)c1C.C(Cl)(Cl)Cl
• Title of publication: Regioselective oxidation and metalation of meso-unsubstituted azuliporphyrins.
• Authors of publication: Adiraju, Venkata A. K.; Ferrence, Gregory M.; Lash, Timothy D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 44
• Pages of publication: 10523 - 10533
• a: 12.6923 ± 0.0007 Å
• b: 13.2018 ± 0.0007 Å
• c: 13.612 ± 0.0008 Å
• α: 64.986 ± 0.003°
• β: 62.582 ± 0.003°
• γ: 86.745 ± 0.003°
• Cell volume: 1807.56 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No