Information card for entry 1555840

Structure parameters

• Formula: C35 H40 N2 O8
• Calculated formula: C35 H40 N2 O8
• SMILES: c12c3c4c(cc1c(c1cc5CCCN6CCCc(c56)c1[o+]2)c1c(ccc(c1)C(=O)[O-])C(=O)O)CCCN4CCC3.O.OC.CO
• Title of publication: Scalable Regioselective Synthesis of Rhodamine Dyes.
• Authors of publication: Dwight, Stephen J.; Levin, Sergiy
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5316 - 5319
• a: 9.6296 ± 0.0004 Å
• b: 11.8041 ± 0.0007 Å
• c: 14.0277 ± 0.0008 Å
• α: 96.799 ± 0.005°
• β: 105.982 ± 0.004°
• γ: 92.907 ± 0.004°
• Cell volume: 1516.29 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No