Information card for entry 1555837

Structure parameters

• Formula: C35 H34 N2 O5
• Calculated formula: C35 H34 N2 O5
• SMILES: [o+]1c2c(c(c3c1c1c4N(CCC1)CCCCc4c3)c1c(ccc(c1)C(=O)[O-])C(=O)O)cc1c3N(CCCc23)CCCC1
• 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: 9.36155 ± 0.00018 Å
• b: 12.6426 ± 0.0002 Å
• c: 22.9131 ± 0.0005 Å
• α: 90°
• β: 90.3246 ± 0.0017°
• γ: 90°
• Cell volume: 2711.82 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No