Information card for entry 7103072

Structure parameters

• Formula: C31 H30 I N3 O2 S2
• Calculated formula: C31 H30 I N3 O2 S2
• Title of publication: Optical sensing of sulfate by polymethinium salt receptors: colorimetric sensor for heparin.
• Authors of publication: Bríza, Tomás; Kejík, Zdenek; Císarová, Ivana; Králová, Jarmila; Martásek, Pavel; Král, Vladimír
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 16
• Pages of publication: 1901 - 1903
• a: 10.142 ± 0.0002 Å
• b: 10.3469 ± 0.0002 Å
• c: 15.968 ± 0.0003 Å
• α: 95.4235 ± 0.0013°
• β: 108.358 ± 0.0009°
• γ: 108.422 ± 0.0011°
• Cell volume: 1473.42 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No