Information card for entry 7107025

Structure parameters

• Formula: C32 H30 B F2 N7
• Calculated formula: C32 H30 B F2 N7
• SMILES: c12c3c(c(n1[B](F)(F)[n]1c(=N2)c2c(c1c1ccccc1)nc(c(n2)CC)CC)c1ccccc1)nc(c(n3)CC)CC
• Title of publication: A selective colorimetric and fluorometric ammonium ion sensor based on the H-aggregation of an aza-BODIPY with fused pyrazine rings
• Authors of publication: Hanzhuang Liu; John Mack; Qiuli Guo; Hua Lu; Nagao Kobayashi; Zhen Shen
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12092
• a: 19.167 ± 0.005 Å
• b: 12.636 ± 0.003 Å
• c: 11.55 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2797.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No