Information card for entry 1505399

Structure parameters

• Formula: C76 H83 N5 Ni O4
• Calculated formula: C76 H83 N5 Ni O4
• SMILES: [Ni]123[n]4c5C(=c6n1c(=C(c1[n]2c(=C(c2n3c(cc2)C(=c4c2c5nc(c(c2)CCOC(=O)CCCCCCCCCCC)CCCOC(=O)CCCCCCCCCCC)c2ccccc2)c2ccccc2)cc1)c1ccccc1)cc6)c1ccccc1
• Title of publication: An easy synthetic approach to pyridoporphyrins by domino reactions.
• Authors of publication: Alonso, Cristina M. A.; Serra, Vanda I. V.; Neves, Maria G. P. M. S.; Tomé, Augusto C; Silva, Artur M. S.; Paz, Filipe A. A.; Cavaleiro, José A S
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 2305 - 2308
• a: 11.2502 ± 0.0003 Å
• b: 13.2372 ± 0.0003 Å
• c: 23.032 ± 0.0007 Å
• α: 98.059 ± 0.002°
• β: 94.078 ± 0.002°
• γ: 106.16 ± 0.002°
• Cell volume: 3239.95 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1033
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No