Information card for entry 7223413

Structure parameters

• Formula: C38 H54 N9 O13 Pr
• Calculated formula: C38 H39 N9 O14 Pr
• SMILES: [Pr]1234567([N](CC(Nc8cc9ccccc9nc8)=[O]3)(CC[N]1(CC[N]2(CC(Nc1cc2ccccc2nc1)=[O]4)CC(=O)O7)CC(=O)O6)CC(=O)O5)[O]=CN(C)C.C(=O)N(C)C.O.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: 11.343 ± 0.005 Å
• b: 23.53 ± 0.005 Å
• c: 16.714 ± 0.005 Å
• α: 90 ± 0.005°
• β: 109.356 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 4209 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No