Information card for entry 4028360

Structure parameters

• Formula: C35 H35 Cl N2 O9
• Calculated formula: C35 H35 Cl N2 O9
• SMILES: Cl(=O)(=O)(=O)[O-].O(CC)C(=O)c1ccccc1c1c2ccc(N(CC)CC)cc2[o+]c2c1C(=O)Oc1c2cc2c3N(CCC2)CCCc13
• Title of publication: Coumarin- and Rhodamine-Fused Deep Red Fluorescent Dyes: Synthesis, Photophysical Properties, and Bioimaging in Vitro
• Authors of publication: Jianhong Chen; Weimin Liu; Bingjiang Zhou; Guangle Niu; Hongyan Zhang; Jiasheng Wu; Ying Wang; Weigang Ju; Pengfei Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6121 - 6130
• a: 12.346 ± 0.003 Å
• b: 16.964 ± 0.003 Å
• c: 15.303 ± 0.003 Å
• α: 90°
• β: 106.25 ± 0.03°
• γ: 90°
• Cell volume: 3077 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No