Information card for entry 7218715

Structure parameters

• Chemical name: (E)-3-{[2-(2-aminoethyl)pyridine]-phenylmethylidene}-1,4-dihydro-2H-1- phenylpyrrolo[2,3-b]quinoxalin-2-one, racemate of two symmetrically independent conformers
• Formula: C30 H23 N5 O
• Calculated formula: C30 H23 N5 O
• SMILES: N1(C(=O)/C(c2nc3ccccc3nc12)=C(/NCCc1ccccn1)c1ccccc1)c1ccccc1
• Title of publication: Pyrrolo[2,3-b]quinoxaline with 2-(2-aminoethyl)pyridine chain highly selective fluorescent receptor for Zn2+exhibiting a dual fluorescence and AIEE in crystalline state
• Authors of publication: Ostrowska, Katarzyna; Dudek, Łukasz; Grolik, Jarosław; Gryl, Marlena; Stadnicka, Katarzyna
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 498
• a: 12.65632 ± 0.00009 Å
• b: 19.63117 ± 0.00011 Å
• c: 19.20284 ± 0.00011 Å
• α: 90°
• β: 97.3451 ± 0.0006°
• γ: 90°
• Cell volume: 4731.96 ± 0.05 ų
• Cell temperature: 120.05 ± 0.1 K
• Ambient diffraction temperature: 120.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No