Information card for entry 4347060

Structure parameters

• Formula: C52 H36 N2 S
• Calculated formula: C52 H36 N2 S
• SMILES: n1c2=C(c3c4c(c(C(=c5nc(C(=c6sc(=C(c1cc2)c1ccc(cc1)C)cc6)c1ccc(cc1)C)cc5)c1ccccc1)c3)ccccc4)c1ccccc1
• Title of publication: Palladium(II), Ruthenium(II), and Ruthenium(III) Complexes of 23-Thiaazuliporphyrin: The Case of Coordination-Induced Contraction.
• Authors of publication: Białek, Michał J; Latos-Grażyński, Lechosław
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1758 - 1769
• a: 45.775 ± 0.007 Å
• b: 7.3071 ± 0.0006 Å
• c: 27.47 ± 0.003 Å
• α: 90°
• β: 126.02 ± 0.02°
• γ: 90°
• Cell volume: 7432 ± 2 ų
• Cell temperature: 110.02 ± 0.16 K
• Ambient diffraction temperature: 110.02 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1575
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No