Information card for entry 7152221

Structure parameters

• Formula: C49 H56 O3
• Calculated formula: C49 H56 O3
• SMILES: O(C1=C(c2cc3c(cc2)c2c(C3(CCCC)CCCC)cccc2)C(=O)c2c(cc3c(c4ccccc4C3(CCCC)CCCC)c2)C1=O)C(C)C
• Title of publication: Colour-responsive fluorescent oxy radical sensors.
• Authors of publication: Yucel, Baris; Sanli, Bahar; Akbulut, Huseyin; Ozbey, Suheyla; Benniston, Andrew C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1775 - 1784
• a: 9.466 ± 0.002 Å
• b: 15.214 ± 0.006 Å
• c: 16.716 ± 0.005 Å
• α: 64.8 ± 0.03°
• β: 76.56 ± 0.02°
• γ: 74.57 ± 0.02°
• Cell volume: 2080.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2268
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.2864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No