Information card for entry 1505908

Structure parameters

• Formula: C32 H32 Hg I2 N4 O4 S2
• Calculated formula: C32 H32 Hg I2 N4 O4 S2
• SMILES: [Hg](I)(I)[S]1Cc2c(OCCOc3c(CSCCN(CC1)c1ccc(/N=N/c4ccc(N(=O)=O)cc4)cc1)cccc3)cccc2
• 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: 11.3042 ± 0.0011 Å
• b: 36.375 ± 0.004 Å
• c: 8.3764 ± 0.0008 Å
• α: 90°
• β: 100.603 ± 0.002°
• γ: 90°
• Cell volume: 3385.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0734
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No