Information card for entry 4021632

Structure parameters

• Formula: C55 H38 N4 Ni O2
• Calculated formula: C55 H38 N4 Ni O2
• SMILES: [Ni]123N4C5=C(C6=[N]3C(=C(c3n2c(C(=C2[N]1=C(c1c4c(C(=O)O5)c(c4c1ccc(C)c4)c1ccccc1)C=C2)c1ccc(C)cc1)cc3)c1ccc(C)cc1)C=C6)c1ccc(C)cc1
• Title of publication: Acylation of Nickel meso-Tetraarylporphyrins: Porphyrin to Corrole Ring Contraction and Formation of seco-Porphyrins
• Authors of publication: Christophe Jeandon; Romain Ruppert; Henry J. Callot
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3111 - 3120
• a: 16.52 ± 0.0006 Å
• b: 18.257 ± 0.0009 Å
• c: 14.923 ± 0.0009 Å
• α: 90°
• β: 114.974 ± 0.002°
• γ: 90°
• Cell volume: 4080 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No