Information card for entry 7021204

Structure parameters

• Formula: C21 H14 N4
• Calculated formula: C21 H14 N4
• SMILES: c1(ccc2ccc3cccc4ccc1c2c34)/C=N/c1c(N)ncnc1
• Title of publication: Ratiometric fluorescence sensing and intracellular imaging of Al(3+) ions driven by an intramolecular excimer formation of a pyrimidine-pyrene scaffold.
• Authors of publication: Das, Sudipta; Sahana, Animesh; Banerjee, Arnab; Lohar, Sisir; Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Garcia, Yann; Hauli, Ipsit; Mukhopadhyay, Subhra Kanti; Das, Debasis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 4757 - 4763
• a: 25.4796 ± 0.0032 Å
• b: 6.8649 ± 0.0007 Å
• c: 8.9741 ± 0.0011 Å
• α: 90°
• β: 99.204 ± 0.007°
• γ: 90°
• Cell volume: 1549.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No