Information card for entry 4106781

Structure parameters

• Common name: Compound X
• Formula: C32 H20 N2 O6 S2
• Calculated formula: C32 H20 N2 O6 S2
• SMILES: c1(cc(ccc1)S(=O)(=O)Nc1cc2C(=O)c3ccccc3c2cc1)S(=O)(=O)Nc1cc2C(=O)c3ccccc3c2cc1
• Title of publication: Fluorescent Small Molecule Probe to Modulate and Explore α2β1 Integrin Function
• Authors of publication: Jarkko T. Koivunen; Liisa Nissinen; Jarmo Käpylä; Johanna Jokinen; Marjo Pihlavisto; Anne Marjamäki; Jyrki Heino; Juhani Huuskonen; Olli T. Pentikäinen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14558 - 14561
• a: 10.312 ± 0.002 Å
• b: 31.026 ± 0.006 Å
• c: 8.404 ± 0.0017 Å
• α: 90°
• β: 95.68 ± 0.03°
• γ: 90°
• Cell volume: 2675.6 ± 0.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1045
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No