Information card for entry 7714790

Structure parameters

• Formula: C40 H30 N5 P S2
• Calculated formula: C40 H30 N5 P S2
• SMILES: s1c2c(nc1c1ccccc1NP(=Nc1c(c3sc4ccccc4n3)cccc1)(c1ccccc1)c1ccccc1)cccc2.N#CC
• Title of publication: Lanthanide complexes with a new luminescent iminophosphonamide ligand bearing phenylbenzothiazole substituents.
• Authors of publication: Sinitsa, Dmitry K.; Pylova, Ekaterina K.; Mironova, Olga A.; Bashirov, Denis A.; Ryadun, Alexey A.; Sukhikh, Taisiya S.; Konchenko, Sergey N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2181 - 2192
• a: 9.8197 ± 0.0015 Å
• b: 14.331 ± 0.002 Å
• c: 23.996 ± 0.003 Å
• α: 90°
• β: 90.96 ± 0.005°
• γ: 90°
• Cell volume: 3376.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No