Information card for entry 4328582

Structure parameters

• Chemical name: 3,18-diphenyl-8,13-ditolyl-20-thiaethyneporphyrin
• Formula: C44 H32 N2 S
• Calculated formula: C44 H32 N2 S
• SMILES: s1c2ccc1[C@@H](c1[nH]c([C@H](C#C[C@@H](c3[nH]c([C@H]2c2ccc(cc2)C)cc3)c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)C.s1c2ccc1[C@H](c1[nH]c([C@@H](C#C[C@H](c3[nH]c([C@@H]2c2ccc(cc2)C)cc3)c2ccccc2)c2ccccc2)cc1)c1ccc(cc1)C
• Title of publication: Nickel(II) and Palladium(II) Thiaethyneporphyrins. Intramolecular Metal(II)-η2-CC Interaction inside a Porphyrinoid Frame
• Authors of publication: Elżbieta Nojman; Anna Berlicka; Ludmiła Szterenberg; Lechosław Latos-Grażyński
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3247 - 3260
• a: 13.78 ± 0.0003 Å
• b: 8.244 ± 0.0002 Å
• c: 28.063 ± 0.0005 Å
• α: 90°
• β: 95.155 ± 0.002°
• γ: 90°
• Cell volume: 3175.13 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1462
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No