Information card for entry 7043325

Structure parameters

• Common name: 15gtu99_AU_Bi_cis_Cu
• Formula: C76 H60 Cl4 Cu2 N14 O4 P6
• Calculated formula: C76 H60 Cl4 Cu2 N14 O4 P6
• SMILES: [n]12cn([P@]3(=N[P@](=NP(c4ccccc4)(c4ccccc4)=N3)(n3c[n](c4ccccc34)[Cu]34([n]5cn([P@@]6(=N[P@@](=NP(c7ccccc7)(c7ccccc7)=N6)(n6c[n]([Cu]1(Cl)([Cl]3)[Cl]4)c1ccccc61)Oc1ccccc1)Oc1ccccc1)c1c5cccc1)Cl)Oc1ccccc1)Oc1ccccc1)c1c2cccc1
• Title of publication: Imidazole/Benzimidazole-Modified Cyclotriphosphazenes as Highly Selective Fluorescent Probes for Cu2+: Synthesis, Configurational Isomers, and Crystal Structures
• Authors of publication: Uslu, Aylin; Tümay, Süreyya Oğuz; Şenocak, Ahmet; Yuksel, Fatma; Özcan, Elif; Yeşilot, Serkan
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 8.684 ± 0.0005 Å
• b: 15.3755 ± 0.0009 Å
• c: 31.2787 ± 0.0018 Å
• α: 90°
• β: 92.348 ± 0.005°
• γ: 90°
• Cell volume: 4172.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No