Information card for entry 7107680

Structure parameters

• Common name: 5,10,15,20-tetraphenyl-meso-anthriporphyrin
• Chemical name: 5,10,15,20-tetraphenyl-meso-anthriporphyrin
• Formula: C54.5 H36 Cl N3
• Calculated formula: C54 H35 N3
• SMILES: n1c2ccc1=C(c1c3c(c(c4c1cccc4)C(c1ccccc1)=c1nc(C(c4ccccc4)=c4[nH]c(=C2c2ccccc2)cc4)cc1)cccc3)c1ccccc1
• 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: 9.779 ± 0.003 Å
• b: 13.499 ± 0.006 Å
• c: 16.963 ± 0.006 Å
• α: 92.09 ± 0.03°
• β: 101.98 ± 0.04°
• γ: 106.41 ± 0.04°
• Cell volume: 2090.4 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1838
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No