Information card for entry 7152660

Structure parameters

• Formula: C49 H45 N7 O5
• Calculated formula: C49 H45 N7 O5
• SMILES: c12cc(c(cc1Oc1cc(c(cc1C12c2ccccc2C(=O)N1/N=C/c1ccc2c(c(ccc2)OCCCN2C(=O)c3ccccc3C2=O)n1)C)NCC)NCC)C.C(#N)C
• Title of publication: Selective off-on fluorescent chemosensor for detection of Fe(3+) ions in aqueous media.
• Authors of publication: Huang, Liang; Hou, Fengping; Cheng, Ju; Xi, Pinxian; Chen, Fengjuan; Bai, Decheng; Zeng, Zhengzhi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 48
• Pages of publication: 9634 - 9638
• a: 18.198 ± 0.004 Å
• b: 13.615 ± 0.003 Å
• c: 17.77 ± 0.004 Å
• α: 90°
• β: 94.937 ± 0.003°
• γ: 90°
• Cell volume: 4386.5 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No