Information card for entry 7711227

Structure parameters

• Formula: C83 H83 Al N15 O11
• Calculated formula: C83 H83 Al N15 O11
• SMILES: [Al]1234(OC(=N[N]4=Cc4c(O3)c(OC)cc(c4)/N=N/c3ccccc3)c3c(c4c5c([o+]c6c4cc(c(NCC)c6)C)cc([NH2+]CC)c(c5)C)cccc3)OC(=N[N]1=Cc1cc(/N=N/c3ccccc3)cc(NC)c1O2)c1c(c2c3cc(c(NCC)cc3[o+]c3c2cc(c(c3)[NH2+]CC)C)C)cccc1.O=CN(C)C.N(=O)(=O)[O-]
• Title of publication: Rhodamine-azo based two fluorescent probes for recognition of trivalent metal ions: crystal structures elucidation and biological application
• Authors of publication: Mandal, Jayanta; Pal, Kunal; Ghosh Chowdhury, Sougata; Karmakar, Parimal; Panja, Anangamohan; Banerjee, Snehasis; Saha, Amrita
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.9132 ± 0.0012 Å
• b: 16.3851 ± 0.0014 Å
• c: 19.9383 ± 0.0017 Å
• α: 92.089 ± 0.003°
• β: 106.005 ± 0.003°
• γ: 90.341 ± 0.003°
• Cell volume: 4365.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No