Information card for entry 4116239

Structure parameters

• Common name: tetracation porphyrin trimer
• Formula: C122 H94 F12 N12 O10
• Calculated formula: C122 H86 F12 N12 O10
• SMILES: c12=C(c3[nH+]c(=C(c4[nH]c(C(=c5ccc([nH+]5)C(=c(c5c1c1nc5=Cc5[nH]c(c(c5CC)CC)C=c5nc(C=c6[nH]c(c(c6CC)CC)=C1)c1c5c5=C(c6[nH]c(C(=c7[nH+]c(C(=c8ccc(=C(c1[nH+]5)c1ccccc1)[nH]8)c1ccccc1)cc7)c1ccccc1)cc6)c1ccccc1)[nH]2)c1ccccc1)c1ccccc1)cc4)c1ccccc1)cc3)c1ccccc1.FC(C(=O)[O-])(F)F.FC(F)(F)C(=O)[O-].CO.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].OC
• Title of publication: β-Fused Oligoporphyrins: A Novel Approach to a New Type of Extended Aromatic System
• Authors of publication: Roberto Paolesse; Laurent Jaquinod; Fabio Della Sala; Daniel J. Nurco; Luca Prodi; Marco Montalti; Corrado Di Natale; Arnaldo D'Amico; Aldo Di Carlo; Paolo Lugli; Kevin M. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 11295 - 11302
• a: 11.9318 ± 0.0018 Å
• b: 14.041 ± 0.002 Å
• c: 17.25 ± 0.003 Å
• α: 109.831 ± 0.011°
• β: 96.22 ± 0.012°
• γ: 102.619 ± 0.011°
• Cell volume: 2600 ± 0.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.2021
• Weighted residual factors for all reflections included in the refinement: 0.2361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No