Information card for entry 4023227

Structure parameters

• Formula: C12 H20 N5 O2 S2
• Calculated formula: C12 H20 N5 O2 S2
• Title of publication: New Chromogenic and Fluorescent Probes for Anion Detection: Formation of a [2 + 2] Supramolecular Complex on Addition of Fluoride with Positive Homotropic Cooperativity
• Authors of publication: Chan-Yu Chen; Tzu-Pin Lin; Chine-Kun Chen; Su-Ching Lin; Mei-Chun Tseng; Yuh-Sheng Wen; Shih-Sheng Sun
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 900 - 911
• a: 11.4642 ± 0.0002 Å
• b: 14.387 ± 0.0003 Å
• c: 11.1691 ± 0.0002 Å
• α: 90°
• β: 117.701 ± 0.001°
• γ: 90°
• Cell volume: 1631.04 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No