Information card for entry 7223414

Structure parameters

• Formula: C38 H52 N9 O13 Tb
• Calculated formula: C38 H39 N9 O13 Tb
• SMILES: [Tb]1234567([N](CC(Nc8cc9ccccc9nc8)=[O]3)(CC[N]1(CC[N]2(CC(Nc1cnc2ccccc2c1)=[O]4)CC(=O)O7)CC(=O)O6)CC(=O)O5)[O]=CN(C)C.O=CN(C)C.O.O.O
• Title of publication: Photocytotoxic luminescent lanthanide complexes of DTPA‒bisamide using quinoline as photosensitizer
• Authors of publication: Singh, Khushbu; Banerjee, Samya; Patra, Ashis Kumar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.9299 ± 0.0004 Å
• b: 23.1611 ± 0.001 Å
• c: 17.1891 ± 0.0008 Å
• α: 90°
• β: 108.132 ± 0.001°
• γ: 90°
• Cell volume: 4135.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No