Information card for entry 7055346

Structure parameters

• Formula: C50 H34 Cl3 N9 O Zn
• Calculated formula: C50 H34 Cl3 N9 O Zn
• SMILES: [Zn]123([OH]C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4c1nc4c(nc51)C(=N)N=C4N)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: The interaction of a β-fused isoindoline‒porphyrin conjugate with nucleic acids
• Authors of publication: Mandoj, Federica; D'Urso, Alessandro; Nardis, Sara; Monti, Donato; Stefanelli, Manuela; Gangemi, Chiara M. A.; Randazzo, Rosalba; Fronczek, Frank R.; Smith, Kevin M.; Paolesse, Roberto
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5662
• a: 13.1253 ± 0.0014 Å
• b: 30.475 ± 0.003 Å
• c: 11.2124 ± 0.0014 Å
• α: 90°
• β: 107.676 ± 0.007°
• γ: 90°
• Cell volume: 4273.2 ± 0.8 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No