Information card for entry 7062710

Structure parameters

• Formula: C18 H16 N6 O2
• Calculated formula: C18 H16 N6 O2
• SMILES: Oc1c(/C=N/Nc2ncnc(N/N=C/c3c(O)cccc3)c2)cccc1
• Title of publication: An AIE active acidochromic pyrimidine-functionalized two-in-one fluorescent probe for selective relay detection of Al3+/Zn2+ and PPi with various detection applications
• Authors of publication: Anitha, Ottoor; Aiswarya, Janardhanan; Thiruppathiraja, Thangaraj; Lakshmipathi, Senthilkumar; Małecki, Jan Grzegorz; Murugesapandian, Balasubramanian
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 39
• Pages of publication: 18461 - 18475
• a: 9.2582 ± 0.0007 Å
• b: 12.0267 ± 0.0008 Å
• c: 30.804 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3429.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No