Information card for entry 4028357

Structure parameters

• Formula: C31 H31 Cl N2 O10
• Calculated formula: C31 H31 Cl N2 O10
• SMILES: Cl(=O)(=O)(=O)[O-].OC(=O)c1c(c2c3C(=O)Oc4c(c3[o+]c3cc(N(CC)CC)ccc23)cc2CCCN(C)c2c4)cccc1.O
• 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: 11.919 ± 0.002 Å
• b: 14.984 ± 0.003 Å
• c: 16.757 ± 0.003 Å
• α: 90°
• β: 101.78 ± 0.03°
• γ: 90°
• Cell volume: 2929.7 ± 1 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: 0.1409
• Residual factor for significantly intense reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.3429
• Weighted residual factors for all reflections included in the refinement: 0.3524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No