Information card for entry 4036175

Structure parameters

• Formula: C76 H90 Br2 N4 Ni
• Calculated formula: C76 H88 Br2 N4 Ni
• SMILES: [Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(Br)c5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3Br)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Light-Induced Regiospecific Bromination of meso-Tetra(3,5-di-tert-butylphenyl)Porphyrin on 2,12 β-Pyrrolic Positions.
• Authors of publication: Di Carlo, Gabriele; Orbelli Biroli, Alessio; Tessore, Francesca; Rizzato, Silvia; Forni, Alessandra; Magnano, Giulia; Pizzotti, Maddalena
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 4973 - 4980
• a: 14.796 ± 0.004 Å
• b: 14.826 ± 0.004 Å
• c: 17.185 ± 0.005 Å
• α: 92.321 ± 0.005°
• β: 95.308 ± 0.005°
• γ: 95.191 ± 0.004°
• Cell volume: 3733.7 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2411
• Weighted residual factors for all reflections included in the refinement: 0.2744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No