Information card for entry 4029666

Structure parameters

• Formula: C40 H27 N7 Ni
• Calculated formula: C40 H27 N7 Ni
• SMILES: [Ni]123[n]4c5=C(c6ccc(cc6)C)c6n3c(cc6)C(=c3[n]1c(C(=c1n2c(=C(c2ccccc2)c4cc5)cc1)c1ccc(cc1)C)cc3)N=N#N
• 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: 9.5758 ± 0.0006 Å
• b: 11.8423 ± 0.0007 Å
• c: 13.6132 ± 0.0009 Å
• α: 99.878 ± 0.003°
• β: 91.632 ± 0.003°
• γ: 100.298 ± 0.003°
• Cell volume: 1493.56 ± 0.16 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No