Information card for entry 7062385

Structure parameters

• Formula: C30 H31 Br Cl2 N5 O10 Sm
• Calculated formula: C30 H31 Br Cl2 N5 O10 Sm
• SMILES: [Sm]1234567(ON(=[O]3)=O)(Oc3c8C=[N]7CC[O]4CC[O]2CC[N]6=Cc2c(O1)c(C[NH+](CCc1ccccc1Br)Cc3cc(Cl)c8)cc(Cl)c2)ON(=O)=[O]5
• Title of publication: Using a dual-emission Sm(iii)-macrocycle as the perceptive lab-on-a-molecule chemosensor toward selective and discriminative detection of nitroaromatic explosives
• Authors of publication: Zhang, Chengjian; Zheng, Ruijie; Li, Sichen; Yang, Kang; Tai, Shengdi; Tao, Yinsong; Zhang, Shishen; Zhang, Kun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 16
• Pages of publication: 7840 - 7848
• a: 43.493 ± 0.003 Å
• b: 8.4563 ± 0.0006 Å
• c: 18.8102 ± 0.0015 Å
• α: 90°
• β: 93.291 ± 0.002°
• γ: 90°
• Cell volume: 6906.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No