Information card for entry 1503881

Structure parameters

• Formula: C28 H29 Cl2 N5 O10
• Calculated formula: C28 H27 Cl2 N5 O10
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[o+]1c2c(nc3c4c(c(N5C(=[NH+]c6ccccc6)NCC5)cc13)cccc4)cc(c(NCC)c2)C.O
• Title of publication: Nanomolar Hg(II) detection using Nile blue chemodosimeter in biological media.
• Authors of publication: Lee, Min Hee; Lee, Soon W.; Kim, Sang Hoon; Kang, Chulhun; Kim, Jong Seung
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 2101 - 2104
• a: 8.4746 ± 0.0008 Å
• b: 11.9094 ± 0.0011 Å
• c: 16.0377 ± 0.0014 Å
• α: 77.485 ± 0.003°
• β: 78.778 ± 0.003°
• γ: 77.063 ± 0.003°
• Cell volume: 1521.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No