Information card for entry 4029667

Structure parameters

• Formula: C101 H78 N10 Ni2 O2
• Calculated formula: C101 H78 N10 Ni2 O2
• Title of publication: Aromatic Nucleophilic Substitution (SNAr) of meso-Nitroporphyrin with Azide and Amines as an Alternative Metal Catalyst Free Synthetic Approach To Obtain meso-N-Substituted Porphyrins.
• Authors of publication: Devillers, Charles H.; Hebié, Seydou; Lucas, Dominique; Cattey, Hélène; Clément, Sébastien; Richeter, Sébastien
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6424 - 6434
• a: 10.1608 ± 0.0005 Å
• b: 13.0894 ± 0.0007 Å
• c: 15.4826 ± 0.0008 Å
• α: 75.664 ± 0.002°
• β: 72.801 ± 0.002°
• γ: 86.751 ± 0.002°
• Cell volume: 1905.53 ± 0.17 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 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: 0.0454
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No