Information card for entry 7107679

Structure parameters

• Common name: meso-anthriporphyrin monocation
• Formula: C57 H36.5 F4.5 N3 O3
• Calculated formula: C56 H36 F3 N3 O2
• SMILES: [nH+]1c2=C(c3c4c(c(C(=c5[nH]c(=C(c6[n]c(=C(c1cc2)c1ccccc1)cc6)c1ccccc1)cc5)c1ccccc1)c1c3cccc1)cccc4)c1ccccc1.C(C(=O)[O-])(F)(F)F
• Title of publication: Toward aceneporphyrinoids: synthesis and transformations of palladium(II) meso-anthriporphyrin
• Authors of publication: Bartosz Szyszko; Lechoslaw Latos-Grazynski; Ludmila Szterenberg
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5004
• a: 16.924 ± 0.005 Å
• b: 24.465 ± 0.008 Å
• c: 11.989 ± 0.003 Å
• α: 90°
• β: 92.57 ± 0.03°
• γ: 90°
• Cell volume: 4959 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No