Information card for entry 1505907

Structure parameters

• Formula: C32 H32 Cl2 Hg N4 O12 S2
• Calculated formula: C32 H32 Cl2 Hg N4 O12 S2
• SMILES: [Hg]12([S]3Cc4c(OCCOc5c(C[S]1CC[N]2(CC3)c1ccc(N=Nc2ccc(N(=O)=O)cc2)cc1)cccc5)cccc4)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: A chromogenic macrocycle exhibiting cation-selective and anion-controlled color change: an approach to understanding structure-color relationships.
• Authors of publication: Lee, Soo Jin; Jung, Jong Hwa; Seo, Joobeom; Yoon, Il; Park, Ki-Min; Lindoy, Leonard F.; Lee, Shim Sung
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1641 - 1643
• a: 22.88 ± 0.005 Å
• b: 25.666 ± 0.006 Å
• c: 14.578 ± 0.003 Å
• α: 90°
• β: 123.552 ± 0.005°
• γ: 90°
• Cell volume: 7134 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2073
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No