Information card for entry 4112411

Structure parameters

• Chemical name: Chloronickel(II) 6,11,16,21-tetraphenyl-m-benziporphyrin chloroform trisolvate
• Formula: C49 H33 Cl10 N3 Ni
• Calculated formula: C49 H33 Cl10 N3 Ni
• SMILES: [Ni]12(Cl)[n]3c4=C(c5cccc(C(=c6ccc(C(=c7ccc(=C(c3cc4)c3ccccc3)n17)c1ccccc1)[n]26)c1ccccc1)c5)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak Intramolecular Metal-Arene Interactions
• Authors of publication: Marcin Stępień; Lechosław Latos-Grażyński; Ludmiła Szterenberg; Jarosław Panek; Zdzisław Latajka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4566 - 4580
• a: 10.2718 ± 0.0007 Å
• b: 12.3465 ± 0.001 Å
• c: 20.0001 ± 0.0013 Å
• α: 107.586 ± 0.007°
• β: 96.073 ± 0.006°
• γ: 101.455 ± 0.007°
• Cell volume: 2332.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No